Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Synthesis, crystal structure and properties of catena-poly[[bis­(4-methyl­pyridine-κN)cobalt(II)]-di-μ-thio­cyanato-κ2N:S;κ2S:N], which shows a rare coordination geometry","authors":"Christian Näther ,&nbsp;Jan Boeckmann","doi":"10.1107/S2056989024012003","DOIUrl":"10.1107/S2056989024012003","url":null,"abstract":"<div><div>In the crystal structure of the title compound, Co(NCS)₂(C₆H₇N)₂ (C₆H₇N = 4-methyl­pyridine), the Co^II cations are in an alternating octa­hedral all-<em>trans</em> and <em>cis</em>-<em>cis</em>-<em>trans</em> coordination and linked into corrugated chains by pairs of μ-1,3 bridging thio­cyanate anions.</div></div><div><div>Reaction of Co(NCS)₂ with 4-methyl­pyridine in water leads to the formation of single crystals of the title compound, [Co(NCS)₂(C₆H₇N)₂]_<em>n</em>. The asymmetric unit consists of two crystallographically independent thio­cyanate anions and two crystallographically independent 4-methyl­pyridine coligands in general positions, as well as of two different Co^II cations, of which one is located on a twofold rotational axis, whereas the second occupies a center of inversion. The methyl H atoms in both 4-methyl­pyridine ligands are disordered and were refined using a split model. Both Co^II cations are octa­hedrally coordinated by two N- and two S-bonded thio­cyanate anions and two 4-methyl­pyridine coligands and are linked by pairs of 1,3-bridging anionic ligands into chains. Within these chains the cations show an alternating all-<em>trans</em> and <em>cis</em>–<em>cis</em>–<em>trans</em> configuration, which leads to the formation of corrugated chains. Powder X-ray diffraction proves that a pure crystalline phase has been obtained and the values of the CN stretching vibrations of the anionic ligands observed in the IR and the Raman spectra are in agreement with the presence of bridging anionic ligands.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 58-62"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701768/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942525","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 Hirshfeld surface analysis of supra­molecular aggregate of 2,2,6,6-tetra­methyl­piperidin-1-ium bromide with 1,2,3,4-tetra­fluoro-5,6-di­iodo­benzene","authors":"Atash V. Gurbanov ,&nbsp;Tuncer Hökelek ,&nbsp;Gunay Z. Mammadova ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S2056989024011502","DOIUrl":"10.1107/S2056989024011502","url":null,"abstract":"<div><div>The asymmetric unit of the title compound contains one 2,2,6,6 tetra­methyl­piperidine-1-ium cation, one 1,2,3,4-tetra­fluoro-5,6-di­iodo­benzene mol­ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra­methyl­piperidine mol­ecules by inter­molecular C—H⋯Br and N—H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra­fluoro-5, 6-di­iodo­benzene mol­ecules filling the space between them.</div></div><div><div>The asymmetric unit of the title compound, C₉H₂₀N⁺·Br⁻·C₆F₄I₂, contains one 2,2,6,6 tetra­methyl­piperidine-1-ium cation, one 1,2,3,4-tetra­fluoro-5,6-di­iodo­benzene mol­ecule, and one uncoordinated bromide anion. In the crystal, the bromide anions link the 2,2,6,6-tetra­methyl­piperidine mol­ecules by inter­molecular C—H⋯Br and N—H⋯Br hydrogen bonds, leading to dimers, with the coplanar 1,2,3,4-tetra­fluoro-5,6-di­iodo­benzene mol­ecules filling the space between them. There is a π–π interaction between the almost parallel benzene rings [dihedral angle = 10.5 (2)°] with a centroid-to-centroid distance of 3.838 (3) Å and slippage of 1.468 Å. No C—H⋯π(ring) inter­actions are observed. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯F/F⋯H (23.8%), H⋯H (22.6%), H⋯Br/Br⋯H (17.3%) and H⋯I/I⋯H (13.8%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 1","pages":"Pages 53-57"},"PeriodicalIF":0.5,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11701772/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142942493","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 of AlPCl8","authors":"Hyeonjin Seo ,&nbsp;Seungyong Shin ,&nbsp;Seung-Tae Hong","doi":"10.1107/S2056989024010661","DOIUrl":"10.1107/S2056989024010661","url":null,"abstract":"<div><div>The crystal structure of aluminium phospho­rus chloride was determined and refined using single-crystal X-ray diffraction data. The compound crystallizes in the ortho­rhom­bic space group <em>Pbcm</em> with the asymmetric unit comprises one Al atom, one P atom, and five Cl atoms. The structure is characterized by isolated AlCl₄ and PCl₄ tetra­hedra, isostructural with FePCl₈ and GaPCl₈.</div></div><div><div>The crystal structure of aluminium phospho­rus chloride (systematic name: phospho­rus tetra­chloride tetra­chloridoa­luminate), (PCl₄)[AlCl₄] or AlPCl₈, was determined and refined using single-crystal X-ray diffraction data. The compound crystallizes in the ortho­rhom­bic space group <em>Pbcm</em>. The asymmetric unit comprises one Al atom, one P atom, and five Cl atoms. The structure is characterized by isolated AlCl₄ and PCl₄ tetra­hedra, isostructural with FePCl₈ and GaPCl₈.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1280-1282"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129412","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 5-methyl-1H-pyrazol-3-yl 4-nitro­benzene­sulfonate at 90 K","authors":"Vinaya ,&nbsp;Syida A. Yakuth ,&nbsp;Thaluru M. Mohan Kumar ,&nbsp;Besagarahally L. Bhaskar ,&nbsp;Thayamma R. Divakara ,&nbsp;Hemmige S. Yathirajan ,&nbsp;Yeriyur B. Basavaraju ,&nbsp;Sean Parkin","doi":"10.1107/S205698902401140X","DOIUrl":"10.1107/S205698902401140X","url":null,"abstract":"<div><div>The synthesis, crystal structure, and a Hirshfeld surface analysis of 5-methyl-1<em>H</em>-pyrazol-3-yl 4-nitro­benzene­sulfonate (C₁₀H₉N₃O₅S), a bioactive compound with pharmacological potential are presented.</div></div><div><div>This study presents the synthesis, crystal structure, and a Hirshfeld-surface analysis of the bioactive compound 5-methyl-1<em>H</em>-pyrazol-3-yl 4-nitro­benzene­sulfonate­(C₁₀H₉N₃O₅S), a pyrazole derivative with pharmacological potential. Pyrazoles are known for diverse bioactivities, and recent research emphasizes their role as a ‘privileged structure’ in drug design. Here, the asymmetric unit of the title compound contains two distinct mol­ecules, <em>A</em> and <em>B</em>, exhibiting differences in conformation resulting from variation in key torsion angles. These distinctions influence the mol­ecular orientation and inter­molecular inter­actions, with strong N—H⋯N and N—H⋯O hydrogen bonds forming a centrosymmetric tetra­mer stabilized by π–π stacking. Hirshfeld surface analysis readily confirms differing inter­molecular contacts for <em>A</em> and <em>B</em>, primarily involving hydrogen atoms and differences in their close contacts to nitro­gen and oxygen. This study offers further insight into the mol­ecular architecture and potential inter­actions of pyrazole-based drug candidates.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1354-1358"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129248","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":"Intra- and inter­molecular C—H⋯F hydrogen bonds in the crystal structure of 1,2-bis­[2-(2,3,4,5-tetra­fluoro­phen­yl)ethyn­yl]benzene","authors":"Eric Bosch ,&nbsp;Nathan P. Bowling","doi":"10.1107/S2056989024010995","DOIUrl":"10.1107/S2056989024010995","url":null,"abstract":"<div><div>The structure of the aryl ethynylene mol­ecule, 1,2-<em>bis</em>-(2,3,4,5-tetra­fluoro­phenyl­ethyn­yl) benzene includes two unique mol­ecules in the unit cell. Both feature intra­molecular <em>sp</em>²-C—H⋯F hydrogen bonds in addition to inter­molecular C—H⋯F hydrogen bonds.</div></div><div><div>The title mol­ecule, C₂₂H₆F₈, crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em> with two unique mol­ecules in the asymmetric unit and <em>Z</em> = 8. Each mol­ecule features a short intra­molecular <em>sp</em>²-C—H⋯F hydrogen bond with H⋯F separations at 2.363 (14) and 2.270 (14) Å, corresponding to 91 and 87.5% of the sum of the van der Waals radii, and C—H⋯F angles of 158.3 (14) and 166.8 (14)°, respectively. Each mol­ecule also forms an inter­molecular bifurcated CH⋯(F)₂ inter­action with H⋯F distances ranging from 2.500 (16) to 2.597 (17) Å.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1298-1301"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129256","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":"The cadmium oxidotellurates(IV) Cd5(TeO3)4(NO3)2 and Cd4Te5O14","authors":"Felix Eder ,&nbsp;Matthias Weil","doi":"10.1107/S2056989024010387","DOIUrl":"10.1107/S2056989024010387","url":null,"abstract":"<div><div>The crystal structure of Cd₅(TeO₃)₄(NO₃)₂ exhibits a distinct layered arrangement, whereas Cd₄Te₅O₁₄ crystallizes with a framework structure.</div></div><div><div>Monoclinic single crystals of Cd₅(TeO₃)₄(NO₃)₂ (space group <em>P</em>2₁/<em>c</em>), penta­cadmium tetra­kis­[oxidotellurate(IV)] dinitrate, and of Cd₄Te₅O₁₄ (space group <em>C</em>2/<em>c</em>), tetra­cadmium penta­oxidotellurate(IV), were obtained under the same hydro­thermal conditions. Whereas the crystal structure of Cd₅(TeO₃)₄(NO₃)₂ is distinctively layered, that of Cd₄Te₅O₁₄ exhibits a tri-periodic framework. In Cd₅(TeO₃)₄(NO₃)₂, the three Cd^II atoms have coordination numbers (CN) of 7, 6 and 6. The two types of [CdO₆] and the [CdO₇] polyhedra [bond lengths range from 2.179 (3) to 2.658 (2) Å] share corners and edges, resulting in layers extending parallel to (100). Both Te^IV atoms are coordinated by three oxygen atoms in a trigonal–pyramidal shape. The oxygen atoms of the isolated [TeO₃] groups [bond lengths range from 1.847 (3) to 1.886 (3) Å] all are part of the cadmium–oxygen layer. The electron lone pairs ψ of the Te^IV atoms are directed away from the layer on both sides. The available inter­layer space is co-occupied by the nitrate group, which is directly connected with two of its O atoms to the layer whereas the third O atom is solely bonded to the N atom and points towards the adjacent layer. In Cd₄Te₅O₁₄, all three unique Cd^II atoms are coordinated by six oxygen atoms, considering Cd—O distances from 2.235 (2) to 2.539 (2) Å. By edge- and corner-sharing, the distorted [CdO₆] polyhedra form an open framework that is partially filled with three different stereochemically active Te^IV atoms. All of them exhibit a CN of 4, with Te—O bonds in a range from 1.859 (2) to 2.476 (2) Å. The corresponding [TeO₄] units are linked to each other by corner- and edge-sharing, forming infinite helical ¹_∞[Te₁₀O₂₈] chains extending parallel to [203]. The connectivity in the chains can be described as (⋯–⋄–⋄=⋄–⋄–⋄–⋄–⋄=⋄–⋄–⋄–⋯)_<em>n</em> where ‘⋄’ denotes a [TeO₄] unit, ‘–’ a linkage <em>via</em> corners and ‘=’ a linkage <em>via</em> edges. Such a structural motif is unprecedented in the crystal chemistry of oxidotellurate(IV) compounds.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1244-1249"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129258","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 of a solvated dinuclear CuII complex derived from 3,3,3′,3′-tetraethyl-1,1′-(furan-2,5-dicarbonyl)bis(thiourea)","authors":"Canh Dinh Le ,&nbsp;Hoang Phuc Nguyen ,&nbsp;Chien Thang Pham","doi":"10.1107/S2056989024010703","DOIUrl":"10.1107/S2056989024010703","url":null,"abstract":"<div><div>In the title compound, [Cu₂(<em>L</em>)₂]·2CH₂Cl₂, the Cu^II ions coordinate two (<em>S</em>,<em>O</em>)-chelating aroyl­thio­urea moieties of doubly deprotonated furan-2,5-di­carbonyl­bis­(<em>N</em>,<em>N</em>-di­ethyl­thio­urea) (<strong>H₂L</strong>) ligands. The coordination geometry of the metal centers is best described as a flat isosceles trapezoid with a <em>cis</em> arrangement of the donor atoms.</div></div><div><div>Reaction between equimolar amounts of 3,3,3′,3′-tetraethyl-1,1′-(furan-2,5-dicarbonyl)bis(thiourea) (<strong>H₂L</strong>) and CuCl₂·2H₂O in methanol in the presence of the supporting base Et₃N gave rise to a neutral dinuclear complex bis­[μ-3,3,3′,3′-tetraethyl-1,1′-(furan-2,5-dicarbonyl)bis(thioureato)]dicopper(II) di­chloro­methane disolvate, [Cu₂(C₁₆H₂₂N₄O₃S₂)₂]·2CH₂Cl₂ or [Cu₂(<em>L</em>)₂]·2CH₂Cl₂. The aroylbis(thio­ureas) are doubly deprotonated and the resulting anions {<em>L</em>^2–} bond to metal ions through (<em>S</em>,<em>O</em>)-chelating moieties. The copper atoms adopt a virtually <em>cis</em>-square-planar environment. In the crystal, adjacent [Cu₂(<em>L</em>)₂]·2CH₂Cl₂ units are linked into polymeric chains along the <em>a-</em>axis direction by inter­molecular coordinative Cu⋯S inter­actions. The co-crystallized solvent mol­ecules play a vital role in the crystal packing. In particular, weak C—H_furan⋯Cl and C—H_eth­yl⋯Cl contacts consolidate the three-dimensional supra­mol­ecular architecture.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1266-1269"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129709","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":"Comprehensive structural study of lanthanide(III) chloride hydrates: [RECl3·xH2O (RE = La–Nd, Sm–Lu; x = 6, 7)]","authors":"Thimira Kandabadage ,&nbsp;Beau Legnon ,&nbsp;Sviatoslav Baranets","doi":"10.1107/S2056989024011319","DOIUrl":"10.1107/S2056989024011319","url":null,"abstract":"<div><div>This study presents a comprehensive crystallographic analysis of the lanthanide(III) chloride hydrates [<em>RE</em>Cl₃·xH₂O (<em>RE</em> = La–Nd, Sm–Lu; <em>x</em> = 6, 7)], offering new structural data for the series. The research highlights the influence of hydration levels and lanthanide contraction on the crystal structures, while identifying missing data for specific hydrates in existing structural databases.</div></div><div><div>A comprehensive crystallographic study is presented of the complete series of rare-earth(III) chloride hydrates. Early lanthanides form dimeric [(H₂O)₇<em>RE</em>(μ-Cl)₂<em>RE</em>(H₂O)₇]⁴⁺ binuclear complexes in which each <em>RE</em> atom (<em>RE</em> = La³⁺, Ce³⁺) is coordinated by seven H₂O mol­ecules and two bridging inner-sphere chloride ions. Di-μ-chlorido-bis­[hepta­aqua­lanthanide(III)] tetra­chloride, [(H₂O)₇<em>RE</em>(μ-Cl)₂<em>RE</em>(H₂O)₇]Cl₄, crystallizes in the triclinic space group <em>P</em>1. Heavier lanthanides exhibit monomeric [<em>RE</em>Cl₂(H₂O)₆]⁺ units where each <em>RE</em> atom (<em>RE</em> = Pr³⁺, Nd³⁺, Sm³⁺–Lu³⁺) is coordinated by six H₂O mol­ecules and two inner-sphere chloride ions. Hexa­aqua­dichlorido­lanthanide(III) chlorides, [<em>RE</em>Cl₂(H₂O)₆]Cl, adopt the monoclinic space group <em>P</em>2/<em>c.</em> In both structures, the cationic <em>inner-sphere</em> complex is counter-charged by the corresponding number of <em>outer-sphere</em> Cl⁻ anions, in which the metal ion and outer-sphere chloride ion lie on crystallographic twofold axes. Crystal structures for all compounds were determined in high quality with refined H-atom positions and were collected at the same temperature (100 K), providing a uniform structural dataset and addressing discrepancies in previous reports. The crystal structure of [HoCl₂(H₂O)₆]Cl is reported for the first time.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1342-1349"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129257","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 Hirshfeld-surface analysis of an etoxazole metabolite designated R13","authors":"Thaluru M. Mohan Kumar ,&nbsp;Besagarahally L. Bhaskar ,&nbsp;Prabhakar Priyanka ,&nbsp;Thayamma R. Divakara ,&nbsp;Hemmige S. Yathirajan ,&nbsp;Sean Parkin","doi":"10.1107/S2056989024010600","DOIUrl":"10.1107/S2056989024010600","url":null,"abstract":"<div><div>The crystal structure of a metabolite of the insecticide/acaricide etoxazole, designated R13 is presented along with a Hirshfeld surface analysis of inter­molecular inter­actions present in the crystal structure.</div></div><div><div>The etoxazole metabolite <strong>R13</strong>, systematic name 4-(4-<em>tert</em>-butyl-2-eth­oxy­phen­yl)-2-(2,6-di­fluoro­phen­yl)oxazole (C₂₁H₂₁F₂NO₂), results from the oxidation of etoxazole, a chitin synthesis inhibitor belonging to the oxazoline class, widely used as an insecticide/acaricide since 1998. The structure of <strong>R13</strong> features a central oxazole ring with attached 2,6-di­fluoro­phenyl and 4-<em>t</em>-butyl-2-eth­oxy­phenyl moieties. The overall conformation gives dihedral angles between these rings and the oxazole of 24.91 (5)° (with di­fluoro­phen­yl) and 15.30 (6)° (with <em>t</em>-butyl-eth­oxy­phen­yl), indicating an overall deviation from planarity. Additionally, torsion angles of the eth­oxy and <em>t</em>-butyl groups define the orientation of these substituents relative to their benzene ring. In the crystal packing, no significant hydrogen bonds are present, but a Hirshfeld surface analysis highlights weak inter­molecular contacts leading to π–π-stacked dimers linked by weak C—H⋯N contacts. The packing analysis confirms that most inter­molecular inter­actions involve hydrogen atoms.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1270-1273"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129416","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 of 1,10-phenanthrolinium violurate violuric acid penta­hydrate","authors":"Rüdiger W. Seidel ,&nbsp;Tsonko M. Kolev","doi":"10.1107/S205698902401065X","DOIUrl":"10.1107/S205698902401065X","url":null,"abstract":"<div><div>The crystal structure of the co-crystal salt solvate 1,10-phenanthrolinium violurate violuric acid penta­hydrate features a tri-periodic hydrogen-bonded network with the violurate and violuric acid residues each assembled into tapes and the phenanthrolinium cations residing in channels.</div></div><div><div>The title compound [systematic name: 1,10-phenanthrolinium 6-hy­droxy-5-(oxido­imino)-1,3-diazinane-2,4-dione–6-hy­droxy-5-(hy­droxy­imino)-1,3-diazin­ane-2,4-dione–water (1/1/5)], C₁₂H₉N₂⁺·C₄H₂N₃O₄⁻·C₄H₃N₃O₄·5H₂O, is a co-crystal salt hydrate comprising 1,10-phenanthrolinium cations, violurate anions, free violuric acid as co-former and five water mol­ecules of crystallization per formula unit. The violurate and the violuric acid residues each form distinct N—H⋯O hydrogen-bonded tapes with a common <em>R</em>²₂(8) hydrogen-bond motif extending parallel to (103). Solvent water mol­ecules connect the tapes to form a tri-periodic hydrogen-bonded network with channels extending parallel to the <em>a</em>-axis direction, which accommodate the N—H⋯O_water hydrogen-bonded 1,10-phenanthrolinium cations. Direct N—H⋯O hydrogen bonds between the 1,10-phenanthrolinium and violurate ions are not encountered.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"80 12","pages":"Pages 1288-1292"},"PeriodicalIF":0.5,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129249","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}