Information card for entry 2200700

Structure parameters

• Common name: 1H-Benzimidazole-2-methanediol monohydrochloride monohydrate
• Chemical name: 1H-Benzimidazole-2-methanediol monohydrochloride monohydrate
• Formula: C8 H11 Cl N2 O3
• Calculated formula: C8 H11 Cl N2 O3
• SMILES: [Cl-].O.[nH+]1c(C(O)O)[nH]c2ccccc12
• Title of publication: 2-Dihydroxymethyl-3<i>H</i>-benzoimidazol-1-ium chloride monohydrate
• Authors of publication: Blake, Alexander J.; Hill, Stuart J.; Hubberstey, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1258 - o1260
• a: 12.513 ± 0.004 Å
• b: 4.977 ± 0.003 Å
• c: 16.388 ± 0.009 Å
• α: 90°
• β: 103.38 ± 0.06°
• γ: 90°
• Cell volume: 992.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes