Information card for entry 1513592

Structure parameters

• Common name: 4-chlorobenzoic acid
• Formula: C7 H5 Cl O2
• Calculated formula: C7 H5 Cl O2
• SMILES: Clc1ccc(cc1)C(=O)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: 3.8208 ± 0.0007 Å
• b: 6.1785 ± 0.0012 Å
• c: 14.209 ± 0.003 Å
• α: 92.591 ± 0.007°
• β: 94.866 ± 0.007°
• γ: 91.978 ± 0.007°
• Cell volume: 333.63 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No