Information card for entry 8105281

Structure parameters

• Formula: C26 H25 Br N2 O4
• Calculated formula: C26 H25 Br N2 O4
• SMILES: [Br-].c12ccccc1[n+](c(C)n2Cc1ccc(C(=O)OC)cc1)Cc1ccc(cc1)C(=O)OC
• Title of publication: The crystal structure of 1,3-bis(4-(methoxycarbonyl)benzyl)-2-methyl-1H-benzo[d]imidazol-3-ium bromide, C26H25BrN2O4
• Authors of publication: Cai, Bin; Fu, Chun-Yan; Guo, Xin-Yu; Wang, Ying
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 765 - 766
• a: 9.4202 ± 0.0005 Å
• b: 9.7871 ± 0.0005 Å
• c: 15.0135 ± 0.0009 Å
• α: 106.775 ± 0.003°
• β: 92.534 ± 0.003°
• γ: 117.424 ± 0.003°
• Cell volume: 1150.52 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No