Information card for entry 1513583

Structure parameters

• Common name: 3-bromo-4-chlorophenol
• Formula: C6 H4 Br Cl O
• Calculated formula: C6 H4 Br Cl O
• SMILES: c1(cc(c(cc1)Cl)Br)O
• Title of publication: Halogen bonds in some dihalogenated phenols: applications to crystal engineering
• Authors of publication: Mukherjee, Arijit; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 1
• Pages of publication: 49 - 60
• a: 11.457 ± 0.003 Å
• b: 4.1113 ± 0.0009 Å
• c: 15.233 ± 0.004 Å
• α: 90°
• β: 108.905 ± 0.008°
• γ: 90°
• Cell volume: 678.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.046
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No