Information card for entry 7130617

Structure parameters

• Formula: C7 H4 Br Cl N2
• Calculated formula: C7 H4 Br Cl N2
• SMILES: c12c(cccc1)nc(n2Cl)Br
• 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: 9.3593 ± 0.0011 Å
• b: 12.3411 ± 0.0018 Å
• c: 13.8369 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No