Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"Synthesis and crystal structures of 4,4′-methyl­enebis(2,6-di­ethyl­aniline) and 4,4′-methyl­enebis(3-chloro-2,6-di­ethyl­aniline)","authors":"Daniil E. Smirnov ,&nbsp;Oleg S. Morozov ,&nbsp;Ekaterina S. Afanasyeva ,&nbsp;Viktor V. Avdeev","doi":"10.1107/S2056989025000234","DOIUrl":"10.1107/S2056989025000234","url":null,"abstract":"<div><div>Ep­oxy curers 4,4′-methyl­enebis(2,6-di­ethyl­aniline) and 4,4′-methyl­enebis(3-chloro-2,6-di­ethyl­aniline) were prepared and studied by ¹H NMR and single-crystal X-ray analysis.</div></div><div><div>The title compounds 4,4′-methyl­enebis(2,6-di­ethyl­aniline) (C₂₁H₃₀N₂, <strong>1</strong>) and 4,4′-methyl­enebis(3-chloro-2,6-di­ethyl­aniline) (C₂₁H₂₈Cl₂N₂, <strong>2</strong>) are of significant inter­est as curing agents for a wide range of resins and as building blocks for sterically demanding compounds in the synthesis of ligands for catalysis. This paper describes their synthesis and the preparation of single crystals, with their structures determined through single-crystal X-ray analysis. The presence of the chlorine substituent slightly affects the twist angle between the two aromatic components. The mol­ecules of compound <strong>1</strong> form a network structure through inter­molecular N—H⋯N bonds and C—H⋯π inter­actions, while in the crystal structure of compound <strong>2</strong>, the mol­ecules are assembled solely through N—H⋯π inter­actions. Consequently, despite their chemical similarity, it is the precise structural data that enables us to explain their differing reactivity and opens up the possibility of evaluating steric properties for the development of new materials and ligands.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 148-152"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799795/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381548","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 a new polymorph of chlorido­bis­(1,10-phenan­throline-κ2N,N′)copper(II) perchlorate","authors":"Maksym O. Plutenko ,&nbsp;Oleksandr S. Vynohradov ,&nbsp;Matti Haukka ,&nbsp;Irina A. Golenya ,&nbsp;Snizhana V. Gaidai","doi":"10.1107/S2056989025000209","DOIUrl":"10.1107/S2056989025000209","url":null,"abstract":"<div><div>Structure analysis of the title compound revealed a second polymorph (space group <em>C</em>2/<em>c</em>, <em>Z</em> = 4) with composition [CuCl(C₁₂H₈N₂)₂]⁺ClO₄⁻. Both the cation and anion in this polymorph exhibit point group symmetry 2.</div></div><div><div>The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), [CuCl(C₁₂H₈N₂)₂](ClO₄), is comprised of a mononuclear complex cation [Cu(phen)₂Cl]⁺ (phen is 1,10-phenanthroline) and a perchlorate anion, ClO₄⁻, both with point group symmetry 2. The Cu^II atom has a slightly distorted trigonal–bipyramidal coordination environment, defined by a N₄Cl coordination set with the Cl atom and two N atoms at the equatorial sites. In the crystal, each phen ring is parallel to neighboring phen rings. The resulting significant π–π stacking inter­actions lead to zigzag chains extending parallel to [001]. Hirshfeld surface analysis suggests that the most important contributions to the surface contacts are from H⋯H (32.1%), H⋯C/C⋯H (18.2%), H⋯O/O⋯H (14.6%), H⋯Cl/Cl⋯H (12.7%) and C⋯C (10.6%) inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 140-143"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799794/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381459","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 2,2,2-tri­chloroethyl N-{4-[6-(1-hy­droxy­eth­yl)-1,2,4,5-tetra­zin-3-yl]benz­yl}carbamate","authors":"J. Voss ,&nbsp;H.G. Stammler ,&nbsp;N. Sewald","doi":"10.1107/S2056989025000441","DOIUrl":"10.1107/S2056989025000441","url":null,"abstract":"<div><div>A 3,6-disubstituted 1,2,4,5-tetra­zine was synthesized and characterized by single-crystal X-ray diffraction, revealing a complex hydrogen-bonded network with inter­actions between tetra­zine N atoms and hydroxyl groups, thereby complementing the only scarcely explored features of tetra­zines in the solid state.</div></div><div><div>An orthogonally addressable 3,6-disubstituted 1,2,4,5-tetra­zine, namely 2,2,2-tri­chloro­ethyl <em>N</em>-{4-[6-(1-hy­droxy­eth­yl)-1,2,4,5-tetra­zin-3-yl]benz­yl}carbamate (C₁₄H₁₄Cl₃N₅O₃), was synthesized and characterized by single-crystal X-ray diffraction. The tetra­zine comprises a free hydroxyl and a 2,2,2-tri­chloro­eth­oxy­carbonyl protected amino group, which gives rise to hydrogen-bonding inter­actions each making the tetra­zine highly linked in the solid state. The carbamate moieties form inter­molecular hydrogen bonds, stacking the tetra­zine mol­ecules above each other, while lateral hydrogen bonds are formed between a tetra­zine N atom and a hydroxyl group, the latter inter­action being a scarcely explored structural feature of 1,2,4,5-tetra­zines.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 164-168"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799789/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381544","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 analysis of 1-ethyl-1,3-di­hydro-2H-benzo[d]imidazole-2-thione","authors":"Atash V. Gurbanov ,&nbsp;Firudin I. Guseinov ,&nbsp;Aida I. Samigullina ,&nbsp;Tuncer Hökelek ,&nbsp;Khudayar I. Hasanov ,&nbsp;Tahir A. Javadzade ,&nbsp;Alebel N. Belay","doi":"10.1107/S2056989025000519","DOIUrl":"10.1107/S2056989025000519","url":null,"abstract":"<div><div>Mol­ecules of 1-ethyl-1,3-di­hydro-2<em>H</em>-benzo[<em>d</em>]imidazole-2-thione are almost planar. In the crystal, inter­molecular N—H⋯S hydrogen bonds link the mol­ecules into pseudocentrosymmetric dimers. N—H⋯S hydrogen bonds, π–π inter­actions and a weak C—H⋯π(ring) inter­action are effective in the stabilization of the crystal structure.</div></div><div><div>The asymmetric unit of the title compound, C₉H₁₀N₂S, contains two crystallographically independent, almost planar, mol­ecules. In the crystal, inter­mole­cular N—H⋯S hydrogen bonds link the mol­ecules into pseudocentrosymmetric dimers, enclosing <em>R</em>₂²(8) ring motifs. There are mutual π–π inter­actions between the five- and six-membered rings of each independent mol­ecule in the chosen asymmetric unit, with ring centroid-to-centroid distances of 3.6685 (12) and 3.7062 (12) Å. A weak C—H⋯π(ring) inter­action is also observed. The N—H⋯S hydrogen bonds, the π–π inter­actions and the weak C—H⋯π(ring) inter­action are effective in the stabilization of the crystal structure. The structure was refined as an inversion twin with a component occupancy ratio of 0.546 (15):0.454 (16).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 169-171"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799793/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381428","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 2-methyl­quinazolin-4(3H)-one hydro­chloride","authors":"Muzaffar Davlatboev ,&nbsp;Sevara Allabergenova ,&nbsp;Fazliddin Zulpanov ,&nbsp;Ubaydullo Yakubov ,&nbsp;Akmaljon Tojiboev ,&nbsp;Tulkinjon Sattarov","doi":"10.1107/S2056989025000258","DOIUrl":"10.1107/S2056989025000258","url":null,"abstract":"<div><div>The quinazolinium moiety of the organic cation is located about a mirror plane. In the crystal, individual cations are linked into [010] zigzag chains by N—H⋯Cl hydrogen-bonding inter­actions.</div></div><div><div>The title salt (systematic name: 2-methyl-4-oxo-3,4-dihydroquinazolin-1-ium chloride), C₉H₉N₂O⁺·Cl⁻, has ortho­rhom­bic (<em>Pbcm</em>) symmetry. Except for two methyl H atoms, all atoms of the mol­ecular cation are located about a mirror plane, making the quinazolinium moiety exactly planar. Individual mol­ecules are arranged in (001) layers in the crystal. Supra­molecular features include N—H⋯Cl hydrogen-bonding inter­actions, leading to zigzag chains along [010] with <em>D</em>₁¹(2) and <em>C</em>₁²(6) graph-set motifs. Additionally, weak π–π stacking inter­actions occur between benzene rings in adjacent layers. Hirshfeld surface analysis revealed that the most important contributions to the surface contacts are from H⋯H (36.1%), H⋯C/C⋯H (25.8%), and H⋯O/O⋯H (17.7%) inter­actions.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 144-147"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799796/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381456","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 poly[μ3-acetato-di­aqua-μ3-sulfato-cerium(III)]: serendipitous synthesis of a layered coordination polymer exhibiting inter­layer O—H⋯O hydrogen bonding","authors":"Niklas Ruser ,&nbsp;Christian Näther ,&nbsp;Norbert Stock","doi":"10.1107/S2056989024012313","DOIUrl":"10.1107/S2056989024012313","url":null,"abstract":"<div><div>In the crystal structure of the title compound, the Ce^III cations are ninefold coordinated and linked into chains <em>via</em> the acetate anions and are further connected into layers by the sulfate dianions.</div></div><div><div>Single crystals of the title compound, [Ce(CH₃COO)(SO₄)(H₂O)₂]_<em>n</em>, were obtained serendipitously by the reaction of Ce(NO₃)₃·6H₂O with 2,5-thio­phenedi­carb­oxy­lic acid (H₂TDC) and acetic acid in a mixture of ethanol and water, where it is assumed that the sulfate ions leached from the Teflon reactor, which was treated with per­oxy­monosulfuric acid prior to its use. Its asymmetric unit consists of one Ce^III cation, one sulfate dianion, one acetate anion and two crystallographically independent water mol­ecules, all of them located in general positions. The cerium cations are coordinated by three acetate anions (one <em>O</em>,<em>O</em>-chelating) and three sulfate dianions that are related by symmetry as well as two independent water mol­ecules within an irregular CeO₉ coordination geometry. The Ce^III cations are linked by the acetate ions into [010] chains, which are further connected into (001) layers by the sulfate dianions. Intra­layer and inter­layer O—H⋯O hydrogen bonds are observed. Powder X-ray diffraction shows that only traces of the title compound have formed together with a large amount of an unknown crystalline phase. Attempts to prepare the title compound in larger amounts and as a pure phase were unsuccessful.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 104-108"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799791/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381475","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":"Syntheses and crystal structures of the cerium-based coordination polymers poly[(acetic acid)bis­(μ-5-carb­oxy­thio­phene-2-carboxyl­ato)bis­(μ-thio­phene-2,5-di­carboxyl­ato)dicerium(III)] and poly[(μ-acetato)­aqua­(μ4-thio­phene-2,5-di­carboxyl­ato)cerium(III)]","authors":"Niklas Ruser ,&nbsp;Christian Näther ,&nbsp;Norbert Stock","doi":"10.1107/S2056989025000210","DOIUrl":"10.1107/S2056989025000210","url":null,"abstract":"<div><div>In the crystal structures of the title compounds, the Ce^III cations are eightfold coordinated and linked into three-dimensional frameworks by ligands based on different deprotonated derivates of 2,5-thio­phenedi­carb­oxy­lic acid. Both compounds exhibit O—H⋯O hydrogen bonds.</div></div><div><div>The title compounds, [Ce₂(C₆H₃SO₄)₂(C₆H₂SO₄)₂(CH₃COOH)]_<em>n</em> (<strong>1</strong>) and [Ce(CH₃COO)(C₆H₂SO₄)(H₂O)]_<em>n</em> (<strong>2</strong>) were synthesized by solvothermal reaction of Ce(NO₃)₃·6H₂O with 2,5-thio­phenedi­carb­oxy­lic acid (H₂TDC, C₆H₄SO₄) and acetic acid in aceto­nitrile or ethanol/water, respectively. These compounds were obtained as single crystals among other crystalline phases. Both compounds belong to the family of three-dimensional coordination polymers. The asymmetric unit of <strong>1</strong> consists of two Ce^III cations, two TDC²⁻ dianions, two HTDC⁻ anions and one acetic acid ligand, all of them located in general positions. The two Ce^III cations are each coordinated by eight oxygen atoms in the form of distorted square anti­prisms. These are bridged by carboxyl­ate and carb­oxy­lic acid groups, forming mono-periodic hybrid inorganic building units (IBUs), which are connected into a three-dimensional network by the TDC²⁻ and HTDC⁻ ligands. Compound <strong>2</strong> has an asymmetric unit composed of one Ce^III cation, one TDC²⁻ dianion, one acetate anion and one water mol­ecule in general positions. The cerium atom is eightfold coordinated by oxygen atoms. Edge-sharing CeO₈ polyhedra form a dinuclear IBU (Ce₂O₁₄). This IBU is bridged by six TDC²⁻ linkers to nine other IBUs, forming a three-dimensional framework. Both title compounds exhibit additional O—H⋯O hydrogen bonds. Powder X-ray diffraction shows that both compounds were not obtained as pure phases.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 153-159"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799783/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381492","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 [Sr(urea)(NO3)2]n","authors":"Aysanem Bektursinova ,&nbsp;Zulfiya Djumanazarova ,&nbsp;Zamira Uzakbergenova ,&nbsp;Jamshid Ashurov ,&nbsp;Akram A Khan ,&nbsp;Shakhnoza Kadirova ,&nbsp;Batirbay Torambetov","doi":"10.1107/S2056989024012386","DOIUrl":"10.1107/S2056989024012386","url":null,"abstract":"<div><div>The mol­ecular and crystal structure of the [Sr(urea)(NO₃)₂]_<em>n</em> complex was studied to investigate the various inter­molecular inter­actions.</div></div><div><div>The crystal structure of poly[di-μ₂-nitrato-μ₂-urea-strontium(II)], [Sr(NO₃)₂(CH₄N₂O)]_<em>n</em>, was determined using single-crystal X-ray diffraction. Crystallizing in the ortho­rhom­bic space group <em>Aba</em>2, the asymmetric unit consists of an Sr^II cation, two nitrate anions, and two half urea mol­ecules. The Sr^II cation adopts a distorted deca­hedral geometry coordinated by ten oxygen atoms, with Sr—O bond lengths ranging from 2.573 (3) to 2.847 (5) Å. The nitrate anions act as bidentate ligands, displaying both terminal and bridging coordination modes. The structure features a robust coordination network supported by hydrogen bonding. These results provide insight into the coord­ination behaviour of Sr^II with nitrate and urea ligands, contributing to the understanding of supra­molecular architectures in metal–organic frameworks (MOFs).</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 96-98"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799799/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381508","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-oxo-N-phenyl-3-(thio­phen-2-yl)-2,3,4,5-tetra­hydro-[1,1′-biphen­yl]-4-carboxamide","authors":"Khatira N. Aliyeva ,&nbsp;Tuncer Hökelek ,&nbsp;Victor N. Khrustalev ,&nbsp;Rovnag M. Rzayev ,&nbsp;Ajaya Bhattarai ,&nbsp;Abel M. Maharramov ,&nbsp;Namig G. Shikhaliyev","doi":"10.1107/S205698902500057X","DOIUrl":"10.1107/S205698902500057X","url":null,"abstract":"<div><div>The asymmetric unit of the title biphenyl-4-carboxamide contains two mol­ecules. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains propagating parallel to the <em>c</em>-axis direction.</div></div><div><div>The asymmetric unit of the title com­pound, C₂₃H₁₉NO₂S, contains two mol­ecules that differ in the conformation of the two carb­ox­amide moieties. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains propagating parallel to the <em>c</em>-axis direction. Between the mol­ecules, weak C—H⋯π(ring) inter­actions are present, whereas π–π inter­actions are not observed. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.6%), H⋯C/C⋯H (33.4%) and H⋯O/O⋯H (11.6%) inter­actions. Orientational disorder is observed for both thio­phene rings.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 177-182"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799798/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381554","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":"(2,9-Dimethyl-1,10-phenanthroline)bis­[2-(pyridin-2-yl)phen­yl]iridium(III) hexa­fluoro­phosphate and (2,9-dimethyl-1,10-phenanthroline)bis­[5-methyl-2-(pyridin-2-yl)phen­yl]iridium(III) hexa­fluoro­phosphate–diethyl ether–aceto­nitrile (1/0.61/0.78)","authors":"Trevor J. Gienau ,&nbsp;Malachi Clay ,&nbsp;William W. Brennessel ,&nbsp;Carly R. Reed","doi":"10.1107/S2056989024012039","DOIUrl":"10.1107/S2056989024012039","url":null,"abstract":"<div><div>The title compounds exhibit Ir—C and Ir—N bond lengths typical of cyclo­metallated iridium compounds with phenyl­pyridine ligands. Methyl­ation of the phenanthroline ligand leads to longer Ir—N bond lengths compared to the unmethyl­ated analog.</div></div><div><div>The title compounds, [Ir(C₁₄H₁₂N₂)(C₁₁H₈N)₂]PF₆ (<strong>1</strong>) and [Ir(C₁₄H₁₂N₂)(C₁₂H₁₀N)₂]PF₆·0.61C₂H₁₀O·0.78CH₃CN (<strong>2</strong>), crystallize in the space groups <em>Pbca</em> and <em>P</em>1, respectively, each structure containing one monocationic Ir complex and one PF₆⁻ anion in the asymmetric unit. The anion and solvent in compound <strong>2</strong> are disordered. The Ir—N(phenanthroline) bond lengths of <em>ca</em>. 2.21 Å indicate a greater steric effect of the 2,9-dimethyl-1,10-phenanthroline ligand compared to 1,10-phenanthroline. Both structures show offset parallel inter­molecular π–π inter­actions between the pyridine rings of the phenanthroline ligands, and that of <strong>1</strong> also exhibits similar inter­actions between the phenyl and pyridine rings of the phenyl­pyridine ligands.</div></div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"81 2","pages":"Pages 127-131"},"PeriodicalIF":0.5,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11799788/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143381442","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}