Information card for entry 7208263

Structure parameters

• Common name: 5-bromosalicylic acid alpha
• Formula: C7 H5 Br O3
• Calculated formula: C7 H5 Br O3
• SMILES: c1(c(ccc(c1)Br)O)C(=O)O
• Title of publication: Surprisingly complex supramolecular behaviour in the crystal structures of a family of mono-substituted salicylic acids
• Authors of publication: Montis, Riccardo; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5242
• a: 4.8514 ± 0.0001 Å
• b: 11.6936 ± 0.0003 Å
• c: 14.4341 ± 0.0003 Å
• α: 109.991 ± 0.001°
• β: 98.066 ± 0.002°
• γ: 101.168 ± 0.001°
• Cell volume: 735.75 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0247
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No