Information card for entry 7130615

Structure parameters

• Formula: C8 H7 Cl N2
• Calculated formula: C8 H7 Cl N2
• SMILES: c12c(cccc1)nc(C)n2Cl
• Title of publication: N-chlorobenzimidazoles as efficient and structurally diverse amphoteric halogen bond donors in crystal engineering
• Authors of publication: Dhaka, Arun; Jeannin, olivier; Aubert, Emmanuel; Espinosa, Enrique; Fourmigué, Marc; Jeon, Ie-Rang
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.0888 ± 0.0005 Å
• b: 12.0248 ± 0.0007 Å
• c: 8.893 ± 0.0005 Å
• α: 90°
• β: 110.94 ± 0.003°
• γ: 90°
• Cell volume: 807.86 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No