Information card for entry 2238526

Structure parameters

• Chemical name: 2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-benzimidazol-3-ium iodide
• Formula: C10 H13 I N2 O
• Calculated formula: C10 H13 I N2 O
• SMILES: OCc1n(c2c([n+]1C)cccc2)C.[I-]
• Title of publication: 2-Hydroxymethyl-1,3-dimethyl-1<i>H</i>-benzimidazol-3-ium iodide
• Authors of publication: Said, Mohamed El Hadi; Bouacida, Sofiane; Merazig, Hocine; Belfaitah, Ali; Chibani, Aissa; Bouraiou, Abdelmalek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1429 - o1430
• a: 6.569 ± 0.0007 Å
• b: 10.1342 ± 0.001 Å
• c: 16.9357 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1127.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 n b
• Hall space group symbol: P -2bc 2a
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes