Information card for entry 2210714

Structure parameters

• Chemical name: Benzimidazolium chloranilate monohydrate
• Formula: C13 H10 Cl2 N2 O5
• Calculated formula: C13 H10 Cl2 N2 O5
• SMILES: ClC1=C(C(=O)C(Cl)=C([O-])C1=O)O.c12ccccc1[nH]c[nH+]2.O
• Title of publication: Benzimidazolium chloranilate monohydrate
• Authors of publication: Yang, De-Jun; Qu, Shao-hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4720 - o4722
• a: 4.5087 ± 0.0008 Å
• b: 18.886 ± 0.003 Å
• c: 16.825 ± 0.003 Å
• α: 90°
• β: 91.896 ± 0.003°
• γ: 90°
• Cell volume: 1431.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes