Information card for entry 1545787

Structure parameters

• Common name: 2-Bromo-4chlorobenzoic acid
• Chemical name: 2-Bromo-4chlorobenzoic acid
• Formula: C7 H4 Br Cl O2
• Calculated formula: C7 H4 Br Cl O2
• SMILES: Brc1cc(Cl)ccc1C(=O)O
• Title of publication: FDHALO17: Do halogen bonds dictate the packing preferences in solid solutions?
• Authors of publication: Pramanik, Titas; Srinivas, Pavan Mysore; Tayur, Guru Row N.
• Journal of publication: Faraday Discuss.
• Year of publication: 2017
• a: 3.8949 ± 0.0003 Å
• b: 8.2939 ± 0.0003 Å
• c: 11.8408 ± 0.0005 Å
• α: 89.014 ± 0.003°
• β: 89.991 ± 0.005°
• γ: 78.651 ± 0.005°
• Cell volume: 374.97 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No