Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Structure of 2,3,5-tri­phenyl­tetra­zol-3-ium chloride hemi­penta­hydrate","authors":"Rao M Uppu ,&nbsp;Krishnaveni Chikkula ,&nbsp;Soheil Saneei ,&nbsp;Sainath Babu ,&nbsp;Frank R. Fronczek","doi":"10.1107/S205698902400940X","DOIUrl":"10.1107/S205698902400940X","url":null,"abstract":"<div><div>The packing of the title hydrated mol­ecular salt features an unusual O—H⋯π inter­action.</div></div><div><div>The title hydrated mol­ecular salt, C₁₉H₁₅N₄⁺·Cl⁻·2.5H₂O, has two tri­phenyl­tetra­zolium cations, two chloride anions and five water mol­ecules in the asymmetric unit. The cations differ in the conformations of the phenyl rings with respect to the heterocyclic core, most notably for the C-bonded phenyl ring, for which the N—C—C—C torsion angles differ by 36.4 (3)°. This is likely a result of one cation accepting an O—H⋯N hydrogen bond from a water mol­ecule [O⋯N = 3.1605 (15) Å], while the other cation accepts no hydrogen bonds. In the extended structure, the water mol­ecules are involved in centrosymmetric (H₂O)₂Cl₂ rings as well as (H₂O)₄ chains. An unusual O—H⋯π inter­action and weak C—H⋯O and C—H⋯Cl hydrogen bonds are also observed.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1097-1100"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451482/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of (2E)-1-[3,5-bis­(benz­yloxy)phen­yl]-3-(4-eth­oxy­phen­yl)prop-2-en-1-one","authors":"K. R. Jeyashri ,&nbsp;G. Logeshwari ,&nbsp;U. Rajapandiyan ,&nbsp;K. Sivakumar ,&nbsp;S. Selvanayagam ,&nbsp;H. Manikandan ,&nbsp;K. Kaviyarasu","doi":"10.1107/S2056989024007552","DOIUrl":"10.1107/S2056989024007552","url":null,"abstract":"<div><p>In the title compound, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benz­yloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π inter­actions link the mol­ecules, forming <em>C</em>(15) chains propagating along [101].</p></div><div><p>In the title compound, C₃₁H₂₈O₄, the phenyl rings of the chalcone unit subtend a dihedral angle of 26.43 (10)°. The phenyl rings of the pendant benz­yloxy groups are orientated at 75.57 (13) and 75.70 (10)° with respect to their attached ring. In the crystal, weak C—H⋯O and C—H⋯π inter­actions link the mol­ecules. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, which showed a breakdown into H⋯H (49.8%), H⋯C/C⋯H (33.8%) and H⋯O/O⋯H (13.6%) inter­actions with other types making negligible contributions.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 913-915"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of 1,3-bis­(acet­oxymeth­yl)-5-{[(4,6-di­methyl­pyridin-2-yl)amino]­methyl}-2,4,6-tri­ethyl­benzene","authors":"Manuel Stapf ,&nbsp;Venugopal Rao Miyyapuram ,&nbsp;Wilhelm Seichter ,&nbsp;Monika Mazik","doi":"10.1107/S2056989024007515","DOIUrl":"10.1107/S2056989024007515","url":null,"abstract":"<div><p>In the crystal structure of the title compound, C₂₆H₃₆N₂O₄, the tripodal mol­ecule adopts a conformation in which the substituents attached to the central benzene ring are arranged in an alternating order above and below the ring plane.</p></div><div><p>In the crystal structure of the title compound, C₂₆H₃₆N₂O₄, the tripodal mol­ecule exists in a conformation in which the substituents attached to the central arene ring are arranged in an alternating order above and below the ring plane. The heterocyclic unit is inclined at an angle of 79.6 (1)° with respect to the plane of the benzene ring. In the crystal, the mol­ecules are connected <em>via</em> N—H⋯O bonds, forming infinite supra­molecular strands. Inter­strand association involves weak C—H⋯O and C—H⋯π inter­actions, with the pyridine ring acting as an acceptor in the latter case.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 947-950"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and supra­molecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene","authors":"Mickey Vinodh ,&nbsp;Talal F. Al-Azemi","doi":"10.1107/S2056989024009216","DOIUrl":"10.1107/S2056989024009216","url":null,"abstract":"<div><div>The crystal structure of an A1/A2-bromo­but­oxy-hy­droxy difunctionalized pillar[5]arene that encapsulates an adipo­nitrile mol­ecule in its cavity is reported and the supra­molecular features of this inclusion complex are discussed.</div></div><div><div>A host–guest supra­molecular inclusion complex was obtained from the co-crystallization of A1/A2-bromo­but­oxy-hy­droxy difunctionalized pillar[5]arene (<strong>PilButBrOH</strong>) with adipo­nitrile (<strong>ADN</strong>), C₄₇H_53.18Br_0.82O₁₀·C₆H₈N₂. The adipo­nitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host <em>via</em> multiple C—H⋯O and C—H⋯π inter­actions. Both functional groups on the macrocyclic rim are engaged in supra­molecular inter­actions with an adjacent inclusion complex <em>via</em> hydrogen-bonding (O—H⋯N or C—H⋯Br) inter­actions, resulting in the formation of a supra­molecular dimer in the crystal structure.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1069-1074"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451480/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379773","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"8-Hy­droxy­quinolinium tri­chlorido­(pyridine-2,6-di­carb­oxy­lic acid-κ3O,N,O′)copper(II) dihydrate","authors":"Yusufjon Eshkobilovich Nazarov ,&nbsp;Khayit Khudainazarovich Turaev ,&nbsp;Jabbor Ruziboevich Suyunov ,&nbsp;Bekmurod Khurramovich Alimnazarov ,&nbsp;Abdusamat Abdujabborovich Rasulov ,&nbsp;Bakhtiyar Tulyaganovich Ibragimov ,&nbsp;Jamshid Mengnorovich Ashurov","doi":"10.1107/S2056989024009186","DOIUrl":"10.1107/S2056989024009186","url":null,"abstract":"<div><div>The title compound, (C₉H₈NO)[CuCl₃(C₇H₅NO₄)]·2H₂O, was synthesized by reacting Cu^II acetate, 8-hy­droxy­quinoline, and pyridine-2,6-di­carb­oxy­lic acid in dilute hydro­chloric acid in a 1:1:1 molar ratio. The Cu^II atom exhibits a distorted octa­hedral geometry coordinated by the H₂pydc ligand and chloride atoms. In the crystal structure, various hydrogen bonds and weak inter­actions lead to the formation of a three-dimensional network.</div></div><div><div>The title compound, (C₉H₈NO)[CuCl₃(C₇H₅NO₄)]·2H₂O, was prepared by reacting Cu^II acetate dihydrate, solid 8-hy­droxy­quinoline (8-HQ), and solid pyridine-2,6-di­carb­oxy­lic acid (H₂pydc), in a 1:1:1 molar ratio, in an aqueous solution of dilute hydro­chloric acid. The Cu^II atom exhibits a distorted CuO₂NCl₃ octa­hedral geometry, coordinating two oxygen atoms and one nitro­gen atom from the tridentate H₂pydc ligand and three chloride atoms; the nitro­gen atom and one chloride atom occupy the axial positions with Cu—N and Cu—Cl bond lengths of 2.011 (2) Å and 2.2067 (9) Å, respectively. In the equatorial plane, the oxygen and chloride atoms are arranged in a <em>cis</em> configuration, with Cu—O bond lengths of 2.366 (2) and 2.424 (2) Å, and Cu—Cl bond lengths of 2.4190 (10) and 2.3688 (11) Å. The asymmetric unit contains 8-HQ⁺ as a counter-ion and two uncoordinated water mol­ecules. The crystal structure features strong O—H⋯O and O—H⋯Cl hydrogen bonds as well as weak inter­actions including C—H⋯O, C—H⋯Cl, Cu—Cl⋯π, and π–π, which result in a three-dimensional network. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing involving the main residues are from H⋯Cl/Cl⋯H inter­actions, contributing 40.3% for the anion. Weak H⋯H contacts contribute 13.2% for the cation and 28.6% for the anion.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1049-1053"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451499/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and crystal structure of poly[[μ-chlorido-μ-(2,3-di­methyl­pyrazine)-copper(I)] ethanol hemisolvate], which shows a new isomeric CuCl(2,3-di­methyl­pyrazine) network","authors":"Christian Näther ,&nbsp;Inke Jess","doi":"10.1107/S2056989024009174","DOIUrl":"10.1107/S2056989024009174","url":null,"abstract":"<div><div>In the crystal structure of the title compound, the copper cations are each tetra­hedrally coordinated by two 2–3-di­methyl­pyrazine ligands and two chloride anions and linked into dinuclear units that are further connected into layers by bridging 2,3-di­methyl­pyrazine ligands.</div></div><div><div>Reaction of copper(I)chloride with 2,3-di­methyl­pyrazine in ethanol leads to the formation of the title compound, poly[[μ-chlorido-μ-(2,3-di­methyl­pyrazine)-copper(I)] ethanol hemisolvate], {[CuCl(C₆H₈N₂)]·0.5C₂H₅OH}_n or CuCl(2,3-di­methyl­pyrazine) ethanol hemisolvate. Its asymmetric unit consists of two crystallographically independent copper cations, two chloride anions and two 2,3-di­methyl­pyrazine ligands as well as one ethanol solvate mol­ecule in general positions. The ethanol mol­ecule is disordered and was refined using a split model. The methyl H atoms of the 2,3-di­methyl­pyrazine ligands are also disordered and were refined in two orientations rotated by 60° relative to each other. In the crystal structure, each copper cation is tetra­hedrally coordinated by two N atoms of two bridging 2,3-di­methyl­pyrazine ligands and two μ-1,1-bridg­ing chloride anions. Each of the two copper cations are linked by pairs of bridging chloride anions into dinuclear units that are further linked into layers <em>via</em> bridging 2,3-di­methyl­pyrazine coligands. These layers are stacked in such a way that channels are formed in which the disordered solvent mol­ecules are located. The topology of this network is completely different from that observed in the two polymorphic modifications of CuCl(2,3-di­methyl­pyrazine) reported in the literature [Jess &amp; Näther (2006). <em>Inorg. Chem.</em><strong>45</strong>, 7446–7454]. Powder X-ray diffraction measurements reveal that the title compound is unstable and transforms immediately into an unknown crystalline phase.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1059-1063"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451487/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, crystal structure and Hirshfeld surface analysis of sulfamethoxazolium methyl­sulfate monohydrate","authors":"Aldana B. Moroni ,&nbsp;Tiago Bottoso ,&nbsp;Diego F. Lionello ,&nbsp;Daniel R. Vega ,&nbsp;Teodoro S. Kaufman ,&nbsp;Natalia L. Calvo","doi":"10.1107/S2056989024009204","DOIUrl":"10.1107/S2056989024009204","url":null,"abstract":"<div><div>The title mol­ecular salt was prepared by the reaction of sulfamethoxazole and H₂SO₄ in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitro­gen atom of the primary amino group. In the crystal, N—H⋯O hydrogen bonds (water and methyl­sulfate anion) and inter­molecular N—H⋯N inter­actions involving the sulfonamide and isoxazole nitro­gen atoms, link the components into a tri-dimensional network, which also features face-to-face π–π inter­actions between the phenyl rings of adjacent mol­ecules.</div></div><div><div>The mol­ecular salt sulfamethoxazolium {or 4-[(5-methyl-1,2-oxazol-3-yl)sulf­amo­yl]anilinium methyl sulfate monohydrate}, C₁₀H₁₂N₃O₃S⁺·CH₃O₄S⁻·H₂O, was prepared by the reaction of sulfamethoxazole and H₂SO₄ in methanol and crystallized from methanol–ether–water. Protonation takes place at the nitro­gen atom of the primary amino group. In the crystal, N—H⋯O hydrogen bonds (water and methyl­sulfate anion) and inter­molecular N—H⋯N inter­actions involving the sulfonamide and isoxazole nitro­gen atoms, link the components into a tri-dimensional network, additional cohesion being provided by face-to-face π–π inter­actions between the phenyl rings of adjacent mol­ecules. A Hirshfeld surface analysis was used to verify the contributions of the different inter­molecular inter­actions, showing that the three most important contributions for the crystal packing are from H⋯O (54.1%), H⋯H (29.2%) and H⋯N (5.0%) inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1064-1068"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451484/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379874","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aqua­bis­(μ3-carba­moyl­cyano­nitro­somethanido)barium] monohydrate] and its thermal decomposition","authors":"Kostiantyn V. Domasevitch ,&nbsp;Ganna A. Senchyk ,&nbsp;Vira V. Ponomarova ,&nbsp;Andrey B. Lysenko ,&nbsp;Harald Krautscheid","doi":"10.1107/S2056989024008375","DOIUrl":"10.1107/S2056989024008375","url":null,"abstract":"<div><p>A new alkaline earth metal three-dimensional polar MOF structure in barium carbamoyl­cyano­nitro­somethanide is governed by bridging coordination of the nitroso- and aqua O-atoms, which support a face-sharing connection of coordination polyhedra.</p></div><div><p>In the structure of the title salt, {[Ba(μ₃-C₃H₂N₃O₂)₂(μ-H₂O)(H₂O)]·H₂O}_n, the barium ion and all three oxygen atoms of the water mol­ecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water mol­ecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coord­ination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, <em>via</em> μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions <em>via</em> carbonyl-O atoms occupying two out of the three cap positions. The solvate water mol­ecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoyl­cyano­nitro­somethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation <strong>sit</strong>). It suggests that small resonance-stabilized cyano­nitroso anions can be utilized as bridging ligands for the supra­molecular synthesis of MOF solids. Such an outcome may be anti­cipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO₂, HCN and H₂O at 558 K.</p></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 9","pages":"Pages 986-992"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142150493","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of seven mixed-valence gold compounds of the form [(R1R2R3PE)2AuI]+[AuIIIX4]− (R = tert-butyl or isopropyl, E = S or Se, and X = Cl or Br)","authors":"Daniel Upmann ,&nbsp;Dirk Bockfeld ,&nbsp;Peter G. Jones ,&nbsp;Eliza Târcoveanu","doi":"10.1107/S2056989024009095","DOIUrl":"10.1107/S2056989024009095","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The ligands at the Au&lt;sup&gt;I&lt;/sup&gt; atoms are anti­periplanar to each other across the S⋯S vectors. Residues are linked by various contacts of the types C—H⋯&lt;em&gt;X&lt;/em&gt;, &lt;em&gt;E&lt;/em&gt;⋯&lt;em&gt;X&lt;/em&gt; and Br⋯Br.&lt;/div&gt;&lt;/div&gt;&lt;div&gt;&lt;div&gt;During our studies of the oxidation of gold(I) complexes of tri­alkyl­phosphane chalcogenides, general formula &lt;em&gt;R&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;P&lt;em&gt;E&lt;/em&gt;Au&lt;em&gt;X&lt;/em&gt;, (&lt;em&gt;R&lt;/em&gt; = &lt;em&gt;tert&lt;/em&gt;-butyl or isopropyl, &lt;em&gt;E&lt;/em&gt; = S or Se, &lt;em&gt;X&lt;/em&gt; = Cl or Br) with PhICl&lt;sub&gt;2&lt;/sub&gt; or elemental bromine, we have isolated a set of seven mixed-valence by-products, the bis­(tri­alkyl­phosphane chalcogenido)gold(I) tetra­halogenidoaurates(III) [(&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;1&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;2&lt;/sup&gt;&lt;em&gt;R&lt;/em&gt;&lt;sup&gt;3&lt;/sup&gt;P&lt;em&gt;E&lt;/em&gt;)&lt;sub&gt;2&lt;/sub&gt;Au]&lt;sup&gt;+&lt;/sup&gt;[Au&lt;em&gt;X&lt;/em&gt;&lt;sub&gt;4&lt;/sub&gt;]&lt;sup&gt;−&lt;/sup&gt;. These corres­pond to the addition of one halogen atom per gold atom of the Au&lt;sup&gt;I&lt;/sup&gt; precursor. Com­pound &lt;strong&gt;1&lt;/strong&gt;, bis­(triiso­propyl­phosphane sulfide)­gold(I) tetra­chlorido­aur­ate(III), [Au(C&lt;sub&gt;9&lt;/sub&gt;H&lt;sub&gt;21&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuCl&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;3&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuCl&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;n&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 4; the gold(I) atoms of the two cations lie on twofold rotation axes, and the gold(III) atoms of the two anions lie on inversion centres. Compound &lt;strong&gt;2&lt;/strong&gt;, bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphane sulfide)­gold(I) tetra­chlorido­aurate(III), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuCl&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuCl&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;1 with &lt;em&gt;Z&lt;/em&gt; = 4; the asymmetric unit contains two cations and two anions with no imposed symmetry. A least-squares fit of the two cations gave an r.m.s. deviation of 0.19 Å. Compound &lt;strong&gt;3&lt;/strong&gt;, bis­(tri-&lt;em&gt;tert&lt;/em&gt;-butyl­phosphane sulfide)­gold(I) tetra­chlorido­aurate(III), [Au(C&lt;sub&gt;12&lt;/sub&gt;H&lt;sub&gt;27&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuCl&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sub&gt;3&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuCl&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;1 with &lt;em&gt;Z&lt;/em&gt; = 1; both gold atoms lie on inversion centres. Compound &lt;strong&gt;4a&lt;/strong&gt;, bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphane sulfide)­gold(I) tetra­bromi­doaurate(III), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;][AuBr&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PS)&lt;sub&gt;2&lt;/sub&gt;Au][AuBr&lt;sub&gt;4&lt;/sub&gt;], crystallizes in space group &lt;em&gt;P&lt;/em&gt;2&lt;sub&gt;1&lt;/sub&gt;/&lt;em&gt;c&lt;/em&gt; with &lt;em&gt;Z&lt;/em&gt; = 4; the cation lies on a general position, whereas the gold(III) atoms of the two anions lie on inversion centres. Compound &lt;strong&gt;4b&lt;/strong&gt;, bis­(&lt;em&gt;tert&lt;/em&gt;-butyl­diiso­propyl­phosphane selenide)gold(I) tetra­bromido­aurate(III), [Au(C&lt;sub&gt;10&lt;/sub&gt;H&lt;sub&gt;23&lt;/sub&gt;PSe)&lt;sub&gt;2&lt;/sub&gt;][AuBr&lt;sub&gt;4&lt;/sub&gt;] or [(&lt;sup&gt;t&lt;/sup&gt;Bu&lt;sup&gt;i&lt;/sup&gt;Pr&lt;sub&gt;2&lt;/sub&gt;PSe)&lt;sub&gt;2&lt;/sub&gt;Au][AuBr&lt;sub&gt;4&lt;/sub&gt;], i","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1087-1096"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451493/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, Hirshfeld surface analysis, and calculations of inter­molecular inter­action energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)meth­yl]-3-(1-methyl­ethen­yl)-benzimidazol-2-one","authors":"Zakaria El Atrassi ,&nbsp;Zakaria Benzekri ,&nbsp;Olivier Blacque ,&nbsp;Tuncer Hökelek ,&nbsp;Ahmed Mazzah ,&nbsp;Hassan Cherkaoui ,&nbsp;Nada Kheira Sebbar","doi":"10.1107/S2056989024008703","DOIUrl":"10.1107/S2056989024008703","url":null,"abstract":"<div><div>In the title mol­ecule, the benzimidazole moiety is oriented almost perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure.</div></div><div><div>The benzimidazole moiety in the title mol­ecule, C₁₉H₂₅N₅O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure. There are no π–π inter­actions present but two weak C—H⋯π(ring) inter­actions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (62.0%), H⋯C/C⋯H (16.1%), H⋯N/N⋯H (13.7%) and H⋯O/O⋯H (7.5%) inter­actions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated <em>via</em> the dispersion energy contributions in the title compound.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 10","pages":"Pages 1075-1080"},"PeriodicalIF":0.5,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11451489/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142383291","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}