Information card for entry 2234741

Structure parameters

• Chemical name: 1,4-Bis[4-(methoxycarbonyl)benzyl]-1<i>H</i>-1,2,4-triazol-4-ium bromide
• Formula: C20 H20 Br N3 O4
• Calculated formula: C20 H20 Br N3 O4
• SMILES: c1n(Cc2ccc(cc2)C(=O)OC)nc[n+]1Cc1ccc(cc1)C(=O)OC.[Br-]
• Title of publication: 1,4-Bis[4-(methoxycarbonyl)benzyl]-1<i>H</i>-1,2,4-triazol-4-ium bromide
• Authors of publication: Guo, Wen-Jiao; Huang, Hua-Rong; Du, Zhi-Yun; Fang, Yan-Xiong; Zhang, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1553
• a: 33.688 ± 0.0015 Å
• b: 4.7962 ± 0.0003 Å
• c: 12.3337 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1992.81 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes