Information card for entry 1545790

Structure parameters

• Chemical name: 4-bromo-2-chlobenzoic acid/ 2-bromo-4-chlorobenzoic 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: 7.2399 ± 0.0003 Å
• b: 9.0087 ± 0.0002 Å
• c: 12.0539 ± 0.0004 Å
• α: 90°
• β: 105.036 ± 0.004°
• γ: 90°
• Cell volume: 759.26 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No