Information card for entry 4028411

Structure parameters

• Chemical name: 1-chlorobenzimidazole
• Formula: C7 H6 Cl N2
• Calculated formula: C7 H6 Cl N2
• SMILES: Cln1cnc2c1cccc2
• Title of publication: Chlorotropy of 1-Chlorobenzimidazole
• Authors of publication: Michael De Rosa; Nieves Canudas; David Arnold; Hemant Yennawar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7264 - 7267
• a: 6.222 ± 0.0018 Å
• b: 13.361 ± 0.004 Å
• c: 8.492 ± 0.003 Å
• α: 90°
• β: 109.283 ± 0.005°
• γ: 90°
• Cell volume: 666.4 ± 0.4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 4
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No