Acta Crystallographica Section E: Crystallographic Communications最新文献

{"title":"A lanthanum complex with 3,4,5,6-tetra­bromophthalate as ligand","authors":"Christine Hénaff,&nbsp;Thierry Roisnel,&nbsp;Chloé Blais,&nbsp;Olivier Guillou,&nbsp;Carole Daiguebonne","doi":"10.1107/S2056989026008340","DOIUrl":"10.1107/S2056989026008340","url":null,"abstract":"<div><div>A lanthanum-based complex, heptaaqua(3,4,5,6-tetrabromobenzene-1,2-dicarboxylato)(3,4,5,6-tetrabromo-2-carboxybenzoato)lanthanum(III), [La(C₈Br₄O₄)(C₈HBr₄O₄)(H₂O)₇] or [La(tbpa)(Htbpa)(H₂O)₇], where H₂tbpa is 3,4,5,6-tetra­bromo­phthalic acid, was prepared by microwave-assisted reaction between lanthanum chloride and 3,4,5,6-tetra­bromo­benzene-1,2-di­carb­oxy­lic or tetra­bromo­phthalic acid in water. The La³⁺ is nine-coordinated by seven oxygen atoms from coordinated water mol­ecules and two oxygen atoms from two different ligands in a slightly distorted <em>D</em>_3<em>h</em> spherical tricapped trigonal prismatic geometry. The crystal packing features a hydrogen-bonding network and Br⋯Br inter­actions.</div></div><div>A lanthanum-based complex, heptaaqua(3,4,5,6-tetrabromobenzene-1,2-dicarboxylato)(3,4,5,6-tetrabromo-2-carboxybenzoato)lanthanum(III), [La(C₈Br₄O₄)(C₈HBr₄O₄)(H₂O)₇] or [La(tbpa)(Htbpa)(H₂O)₇], where H₂tbpa is 3,4,5,6-tetra­bromo­phthalic acid, was prepared by microwave-assisted reaction between lanthanum chloride and 3,4,5,6-tetra­bromo­benzene-1,2-di­carb­oxy­lic or tetra­bromo­phthalic acid in water. The La³⁺ is nine-coordinated by seven oxygen atoms from coordinated water mol­ecules and two oxygen atoms from two different ligands in a slightly distorted <em>D</em>_3<em>h</em> spherical tricapped trigonal prismatic geometry. The crystal packing features a hydrogen-bonding network and Br⋯Br inter­actions.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1095-1099"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904713","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and structure of benzyl 4-{[4-(hex­yloxy)benzo­yl]­oxy}benzoate","authors":"P. Roopadevi,&nbsp;H. T. Srinivasa,&nbsp;H. C. Devarajegowda,&nbsp;R. Karthik,&nbsp;B. S. Palakshamurthy","doi":"10.1107/S2056989026008728","DOIUrl":"10.1107/S2056989026008728","url":null,"abstract":"<div><div>In the title compound, C₂₇H₂₈O₅, the aromatic ring of the 4-hexyl­oxybenzoyl moiety and the central benzoate ring are twisted relative to one another, subtending a dihedral angle of 39.7 (2)°. The pendant benzyl aromatic ring is nearly orthogonal to the central benzoate ring, forming a dihedral angle of 89.3 (2)°. The hex­yloxy chain adopts an extended, approximately all-<em>anti</em> conformation and two short intra­molecular C—H⋯O contacts are observed. In the extended structure, C—H⋯π inter­actions help to consolidate the packing. Hirshfeld surface analysis and the corresponding two-dimensional fingerprint plots indicate that H⋯H contacts constitute the largest contribution to the crystal surface, accounting for 55.4%, followed by C⋯H/H⋯C contacts (22.9%) and O⋯H/H⋯O contacts (16.3%).</div></div><div>In the title compound, C₂₇H₂₈O₅, the aromatic ring of the 4-hexyl­oxybenzoyl moiety and the central benzoate ring are twisted relative to one another, subtending a dihedral angle of 39.7 (2)°. The pendant benzyl aromatic ring is nearly orthogonal to the central benzoate ring, forming a dihedral angle of 89.3 (2)°. The hex­yloxy chain adopts an extended, approximately all-<em>anti</em> conformation and two short intra­molecular C—H⋯O contacts are observed. In the extended structure, C—H⋯π inter­actions help to consolidate the packing. Hirshfeld surface analysis and the corresponding two-dimensional fingerprint plots indicate that H⋯H contacts constitute the largest contribution to the crystal surface, accounting for 55.4%, followed by C⋯H/H⋯C contacts (22.9%) and O⋯H/H⋯O contacts (16.3%).</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1100-1103"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904938","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and structure of 3-methylpyridinium 3-carboxy-5-nitrobenzoate monohydrate","authors":"Karmajyoti Borah,&nbsp;Sourajyoti Ray,&nbsp;Sanchay Jyoti Bora","doi":"10.1107/S2056989026008091","DOIUrl":"10.1107/S2056989026008091","url":null,"abstract":"<div><div>The title compound, C₆H₈N⁺·C₈H₄NO₆⁻·H₂O, crystallizes in the monoclinic crystal space group <em>C</em>2/<em>c</em>. An N—H⋯O hydrogen bond is observed between the 3-methyl­pyridinium cation and the 5-nitro­isophthalate anion. The crystal packing is consolidated by an extensive network of inter­molecular O—H⋯O, N—H⋯O, and C—H⋯O hydrogen bonds, further reinforced by π–π inter­actions.</div></div><div>The title compound, C₆H₈N⁺·C₈H₄NO₆⁻·H₂O, crystallizes in the monoclinic crystal space group <em>C</em>2/<em>c</em>. An N—H⋯O hydrogen bond is observed between the 3-methyl­pyridinium cation and the 5-nitro­isophthalate anion. The crystal packing is consolidated by an extensive network of inter­molecular O—H⋯O, N—H⋯O, and C—H⋯O hydrogen bonds, further reinforced by π–π inter­actions.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1040-1042"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and structure of 4-[(2,3,4,5,6-pentafluoro­phen­oxy)carbon­yl]phenyl 4-(dec­yloxy)benzoate","authors":"Khaleel Ahmed,&nbsp;G. N. Venkata Reddy,&nbsp;B. Bommalingaiah,&nbsp;B. S. Palakshamurthy,&nbsp;H. T. Srinivasa,&nbsp;H. C. Devarajegowda","doi":"10.1107/S2056989026007759","DOIUrl":"10.1107/S2056989026007759","url":null,"abstract":"<div><div>In the title compound, C₃₀H₂₉F₅O₅, the dihedral angle between the central carbonyl­phenyl and peripheral perfluoro­phen­oxy and benzoate rings are 76.57 (2) and 69.71 (3)°, respectively. The pendant C10 alkyl chain adopts an all-<em>anti</em> conformation. In the crystal, weak C—H⋯O hydrogen bonds connect the mol­ecules, generating [010] <em>C</em>(7) chains. The packing is consolidated by C—H⋯F and C—H⋯π inter­actions and weak aromatic π–π stacking. A Hirshfeld surface analysis revealed that the major contributions to the packing are from H⋯H (42.2%), H⋯F/F⋯H (19.0%), H⋯O/O⋯H (10.3%), C⋯H/H⋯C (8.7%) and F⋯C/C⋯F (8.0%) contacts.</div></div><div>In the title compound, C₃₀H₂₉F₅O₅, the dihedral angle between the central carbonyl­phenyl and peripheral perfluoro­phen­oxy and benzoate rings are 76.57 (2) and 69.71 (3)°, respectively. The pendant C10 alkyl chain adopts an all-<em>anti</em> conformation. In the crystal, weak C—H⋯O hydrogen bonds connect the mol­ecules, generating [010] <em>C</em>(7) chains. The packing is consolidated by C—H⋯F and C—H⋯π inter­actions and weak aromatic π–π stacking. A Hirshfeld surface analysis revealed that the major contributions to the packing are from H⋯H (42.2%), H⋯F/F⋯H (19.0%), H⋯O/O⋯H (10.3%), C⋯H/H⋯C (8.7%) and F⋯C/C⋯F (8.0%) contacts.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1025-1028"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904973","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A second ortho­rhom­bic polymorph of 3-ferro­cenylacrylaldehyde","authors":"Evgeniya R. Shelukho,&nbsp;Vladimir P. Zaytsev,&nbsp;Victor N. Khrustalev,&nbsp;Tuncer Hökelek,&nbsp;Alebel N. Belay,&nbsp;Khudayar I. Hasanov,&nbsp;Narmina A. Guliyeva","doi":"10.1107/S2056989026008170","DOIUrl":"10.1107/S2056989026008170","url":null,"abstract":"<div><div>The title compound (systematic name: 3-ferrocenylprop-2-en-1-one), [Fe(C₅H₅)(C₈H₇O)] (<strong>I</strong>), crystallizing in the space group <em>P</em>2₁2₁2₁, with <em>a</em> = 5.77599 (11) Å, <em>b</em> = 7.38297 (13) Å and <em>c</em> = 24.4180 (4) Å consists of fused ferrocene and acrylaldehyde moieties. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into infinite chains propagating along the <em>a</em>-axis direction and C—H⋯π inter­actions help to consolidate the packing. Compound (<strong>I</strong>) is a polymorph of the previously reported form of ferrocenylacrylaldehyde [Imhof (2004<span><span>#</span></span>). <em>Acta Cryst.</em> E<strong>60</strong>, m1234–m1236], which also crystallizes in space group <em>P</em>2₁2₁2₁ with cell parameters <em>a</em> = 7.9192 (2) Å, <em>b</em> = 11.1648 (3) Å and <em>c</em> = 12.4204 (4) Å. The Hirshfeld surface analysis of (<strong>I</strong>) indicates that the most important contributions to the crystal packing are from H⋯ (58.9%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (17.5%) contacts. Computational methods revealed a C—H⋯O hydrogen-bonding energy of −10.9 kJ mol⁻¹.</div></div><div>The title compound (systematic name: 3-ferrocenylprop-2-en-1-one), [Fe(C₅H₅)(C₈H₇O)] (<strong>I</strong>), crystallizing in the space group <em>P</em>2₁2₁2₁, with <em>a</em> = 5.77599 (11) Å, <em>b</em> = 7.38297 (13) Å and <em>c</em> = 24.4180 (4) Å consists of fused ferrocene and acrylaldehyde moieties. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into infinite chains propagating along the <em>a</em>-axis direction and C—H⋯π inter­actions help to consolidate the packing. Compound (<strong>I</strong>) is a polymorph of the previously reported form of ferrocenylacrylaldehyde [Imhof (2004<span><span>#</span></span>). <em>Acta Cryst.</em> E<strong>60</strong>, m1234–m1236], which also crystallizes in space group <em>P</em>2₁2₁2₁ with cell parameters <em>a</em> = 7.9192 (2) Å, <em>b</em> = 11.1648 (3) Å and <em>c</em> = 12.4204 (4) Å. The Hirshfeld surface analysis of (<strong>I</strong>) indicates that the most important contributions to the crystal packing are from H⋯ (58.9%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (17.5%) contacts. Computational methods revealed a C—H⋯O hydrogen-bonding energy of −10.9 kJ mol⁻¹.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1048-1051"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904755","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure of racemic chloramphenicol","authors":"Odil Choriev,&nbsp;Jamshid Ashurov,&nbsp;Batirbay Torambetov,&nbsp;Tuncer Hökelek,&nbsp;Alebel N. Belay,&nbsp;Khudayar I. Hasanov,&nbsp;Reyhan Sh. Hajiyeva","doi":"10.1107/S2056989026008765","DOIUrl":"10.1107/S2056989026008765","url":null,"abstract":"<div><div>The racemic title compound {systematic name: 2,2-di­chloro-<em>N</em>-[(1<em>R</em>,2<em>R</em>)-1,3-dihy­droxy-1-(4-nitro­phen­yl)propan-2-yl]acetamide}, C₁₁H₁₂Cl₂N₂O₅, crystallizes in the space group <em>P</em>1. In the crystal, O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional architecture, enclosing <em>R</em>²₂(14), <em>R</em>²₂(12), <em>R</em>²₂(10) and <em>R</em>⁴₄(4) loops. The title compound complements the known ortho­rhom­bic form of natural (homochiral) chloramphenicol [Acharya <em>et al.</em> (1979<span><span>#</span></span>). Acta Cryst. B<strong>35</strong>, 1360–1363], which crystallizes in space group <em>C</em>222₁. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (39.4%), H⋯H (21.7%), H⋯C/C⋯H (15.5%) and Cl⋯C/C⋯Cl (8.3%) inter­actions.</div></div><div>The racemic title compound {systematic name: 2,2-di­chloro-<em>N</em>-[(1<em>R</em>,2<em>R</em>)-1,3-dihy­droxy-1-(4-nitro­phen­yl)propan-2-yl]acetamide}, C₁₁H₁₂Cl₂N₂O₅, crystallizes in the space group <em>P</em>1. In the crystal, O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional architecture, enclosing <em>R</em>²₂(14), <em>R</em>²₂(12), <em>R</em>²₂(10) and <em>R</em>⁴₄(4) loops. The title compound complements the known ortho­rhom­bic form of natural (homochiral) chloramphenicol [Acharya <em>et al.</em> (1979<span><span>#</span></span>). Acta Cryst. B<strong>35</strong>, 1360–1363], which crystallizes in space group <em>C</em>222₁. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯O/O⋯H (39.4%), H⋯H (21.7%), H⋯C/C⋯H (15.5%) and Cl⋯C/C⋯Cl (8.3%) inter­actions.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1091-1094"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of 6-bromo-2-(penta­fluoro­phen­yl)-2,3,7,7a-tetra­hydro-3a,6-ep­oxy­isoindol-1(6H)-one","authors":"Viktoria S. Maslova,&nbsp;Veronika M. Cherepanova,&nbsp;Victor N. Khrustalev,&nbsp;Mehmet Akkurt,&nbsp;Gizachew Mulugeta Manahelohe,&nbsp;Khudayar I. Hasanov,&nbsp;Narmina A. Guliyeva","doi":"10.1107/S2056989026008108","DOIUrl":"10.1107/S2056989026008108","url":null,"abstract":"<div><div>In the crystal, enanti­omeric mol­ecules of C₁₄H₇BrF₅NO₂ are linked by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. In addition, C—H⋯π inter­actions and Br⋯π contacts create layers parallel to the (101) plane. According to Hirshfeld surface analysis, the most important contributions to the crystal packing are F⋯H / H⋯F (32.4%), O⋯H / H⋯O (12.4%), F⋯F (11.5%), Br⋯F / F⋯Br (8.4%) and C⋯H / H⋯C (8.4%) inter­actions.</div></div><div>In the crystal, enanti­omeric mol­ecules of C₁₄H₇BrF₅NO₂ are linked by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. In addition, C—H⋯π inter­actions and Br⋯π contacts create layers parallel to the (101) plane. According to Hirshfeld surface analysis, the most important contributions to the crystal packing are F⋯H / H⋯F (32.4%), O⋯H / H⋯O (12.4%), F⋯F (11.5%), Br⋯F / F⋯Br (8.4%) and C⋯H / H⋯C (8.4%) inter­actions.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1052-1056"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure and Hirshfeld surface analysis of 4′-chloro-5-oxo-N-phenyl-3-(thio­phen-2-yl)-2,3,4,5-tetra­hydro-[1,1′-biphen­yl]-4-carboxamide monohydrate","authors":"Farid N. Naghiyev,&nbsp;Victor N. Khrustalev,&nbsp;Elena Yu. Nevskaya,&nbsp;Mehmet Akkurt,&nbsp;Jamshid M. Ashurov,&nbsp;Hamouda Adam Hamouda,&nbsp;İbrahim G. Mamedov","doi":"10.1107/S2056989026007826","DOIUrl":"10.1107/S2056989026007826","url":null,"abstract":"<div><div>The title mol­ecule, C₂₃H₁₈ClNO₂S·H₂O, has a stable conformation with <em>S</em>(5) and <em>S</em>(6) rings formed by intra­molecular C—H⋯S and C—H⋯O hydrogen bonds. The water mol­ecule and the carboxyl oxygen atom of the main mol­ecule also make an O—H⋯O hydrogen bond. In the crystal, N—H⋯O, O—H⋯Cl, O—H⋯O and C—H⋯O hydrogen bonds connect mol­ecules to form a three-dimensional network. The mol­ecules are further connected by C—H⋯π inter­actions and face-to-face π–π inter­actions into layers parallel to the (001) plane.</div></div><div>The title mol­ecule, C₂₃H₁₈ClNO₂S·H₂O, has a stable conformation with <em>S</em>(5) and <em>S</em>(6) rings formed by intra­molecular C—H⋯S and C—H⋯O hydrogen bonds. The water mol­ecule and the carboxyl oxygen atom of the main mol­ecule also make an O—H⋯O hydrogen bond. In the crystal, N—H⋯O, O—H⋯Cl, O—H⋯O and C—H⋯O hydrogen bonds connect mol­ecules to form a three-dimensional network. The mol­ecules are further connected by C—H⋯π inter­actions and face-to-face π–π inter­actions into layers parallel to the (001) plane.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1019-1024"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904898","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structure, supra­molecular and Hirshfeld surface analysis of piperazine-1,4-diium bis­(2,5-di­bromo­benzoate)","authors":"Veerappan Subha,&nbsp;Marimuthu Sathish,&nbsp;Thangavelu Balakrishnan","doi":"10.1107/S205698902600798X","DOIUrl":"10.1107/S205698902600798X","url":null,"abstract":"<div><div>The title salt, C₄H₁₂N₂²⁺·2C₇H₃Br₂O₂⁻, crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em> with <em>Z</em> = 4. The asymmetric unit comprises one-half of a piperazine-1,4-diium dication, located about an inversion center, and one 2,5-di­bromo­benzoate anion. In the dication, both nitro­gen atoms of the piperazine ring are protonated, while the 2,5-di­bromo­benzoic acid is deprotonated at the carboxyl group. The proton is transferred from the acid to the piperazine mol­ecule, resulting in the formation of the ionic salt. Charge neutrality is achieved by the presence of one dication for every two monobasic 2,5-di­bromo­benzoate anions. The piperazine ring adopts a chair conformation. The cations and anions are linked <em>via</em> N—H⋯O and N—H⋯Br hydrogen bonds, in which the carboxyl­ate O atoms and Br atoms act as acceptors. These inter­actions (N—H⋯O/Br), together with additional C—H⋯Br contacts, contribute to the cohesion of the crystal structure. The resulting supra­molecular architecture is analyzed in detail. Hirshfeld surface (HS) analysis, supported by two-dimensional fingerprint plots, indicates that H⋯O/O⋯H (47.5%) and H⋯Br/Br⋯H (34.0%) contacts are the major contributors for the cation, whereas H⋯Br/Br⋯H (31.6%) and H⋯O/O⋯H (21.4%) inter­actions dominate for the anion.</div></div><div>The title salt, C₄H₁₂N₂²⁺·2C₇H₃Br₂O₂⁻, crystallizes in the monoclinic space group <em>P</em>2₁/<em>c</em> with <em>Z</em> = 4. The asymmetric unit comprises one-half of a piperazine-1,4-diium dication, located about an inversion center, and one 2,5-di­bromo­benzoate anion. In the dication, both nitro­gen atoms of the piperazine ring are protonated, while the 2,5-di­bromo­benzoic acid is deprotonated at the carboxyl group. The proton is transferred from the acid to the piperazine mol­ecule, resulting in the formation of the ionic salt. Charge neutrality is achieved by the presence of one dication for every two monobasic 2,5-di­bromo­benzoate anions. The piperazine ring adopts a chair conformation. The cations and anions are linked <em>via</em> N—H⋯O and N—H⋯Br hydrogen bonds, in which the carboxyl­ate O atoms and Br atoms act as acceptors. These inter­actions (N—H⋯O/Br), together with additional C—H⋯Br contacts, contribute to the cohesion of the crystal structure. The resulting supra­molecular architecture is analyzed in detail. Hirshfeld surface (HS) analysis, supported by two-dimensional fingerprint plots, indicates that H⋯O/O⋯H (47.5%) and H⋯Br/Br⋯H (34.0%) contacts are the major contributors for the cation, whereas H⋯Br/Br⋯H (31.6%) and H⋯O/O⋯H (21.4%) inter­actions dominate for the anion.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1057-1061"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure determination of 3H-benzimidazol-1-ium chloride monohydrate","authors":"Mattia Lopresti","doi":"10.1107/S2056989026008236","DOIUrl":"10.1107/S2056989026008236","url":null,"abstract":"<div><div>The title compound, C₇H₇N₂⁺·Cl⁻·H₂O, crystallizes in the ortho­rhom­bic space group <em>Pnma</em>. The organic mol­ecule lies on a crystallographic mirror plane, resulting in an asymmetric unit comprising one-half of a benzimidazolium cation. The crystal packing features N—H⋯Cl, O—H⋯O, and O—H⋯Cl hydrogen bonds, which connect the ionic and neutral components into a three-dimensional supra­molecular framework. The compound was obtained serendipitously during investigations of reactions involving NbCl₅ and <em>o</em>-phenyl­enedi­amine.</div></div><div>The title compound, C₇H₇N₂⁺·Cl⁻·H₂O, crystallizes in the ortho­rhom­bic space group <em>Pnma</em>. The organic mol­ecule lies on a crystallographic mirror plane, resulting in an asymmetric unit comprising one-half of a benzimidazolium cation. The crystal packing features N—H⋯Cl, O—H⋯O, and O—H⋯Cl hydrogen bonds, which connect the ionic and neutral components into a three-dimensional supra­molecular framework. The compound was obtained serendipitously during investigations of reactions involving NbCl₅ and <em>o</em>-phenyl­enedi­amine.</div>","PeriodicalId":7367,"journal":{"name":"Acta Crystallographica Section E: Crystallographic Communications","volume":"82 9","pages":"Pages 1012-1015"},"PeriodicalIF":0.5,"publicationDate":"2026-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148904914","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}