Information card for entry 2206745

Structure parameters

• Chemical name: (Benzimidazol-3-ium-2-ylmethyl)(benzimidazol-2-ylmethyl)aminium sulfate
• Formula: C16 H17 N5 O4 S
• Calculated formula: C16 H17 N5 O4 S
• SMILES: S(=O)(=O)([O-])[O-].[nH]1c([nH+]c2c1cccc2)C[NH2+]Cc1[nH]c2c(n1)cccc2
• Title of publication: (Benzimidazol-3-ium-2-ylmethyl)(benzimidazol-2-ylmethyl)aminium sulfate
• Authors of publication: Meng, Xiang-Gao; Mei, Fu-Sheng; Liao, Zhan-Ru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3047 - o3049
• a: 8.4723 ± 0.0011 Å
• b: 13.7762 ± 0.0018 Å
• c: 14.8752 ± 0.0019 Å
• α: 90°
• β: 103.15 ± 0.002°
• γ: 90°
• Cell volume: 1690.6 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes