Information card for entry 2201578

Structure parameters

• Formula: C14 H10 Cl N3 O4
• Calculated formula: C14 H10 Cl N3 O4
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].[nH+]1c[nH]c2ccccc12
• Title of publication: Benzimidazolium 2-chloro-4-nitrobenzoate
• Authors of publication: Hiroyuki Ishida; Takeo Fukunaga; Setsuo Kashino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1085 - o1087
• a: 11.12 ± 0.003 Å
• b: 14.771 ± 0.003 Å
• c: 17.414 ± 0.003 Å
• α: 90°
• β: 95.963 ± 0.018°
• γ: 90°
• Cell volume: 2844.8 ± 1.1 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes