Information card for entry 2238566

Structure parameters

• Chemical name: 2-(4-Hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Formula: C13 H13 Cl N2 O2
• Calculated formula: C13 H13 Cl N2 O2
• SMILES: Oc1ccc(c2[nH]c3ccccc3[nH+]2)cc1.O.[Cl-]
• Title of publication: 2-(4-Hydroxyphenyl)-1<i>H</i>-benzimidazol-3-ium chloride monohydrate
• Authors of publication: González-Padilla, Jazmin E.; Rosales-Hernández, Martha Cecila; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1485 - o1486
• a: 10.3225 ± 0.0005 Å
• b: 16.3159 ± 0.0005 Å
• c: 15.4618 ± 0.0008 Å
• α: 90°
• β: 101.071 ± 0.005°
• γ: 90°
• Cell volume: 2555.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0549
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes