Information card for entry 7218456

Structure parameters

• Formula: C8 H7 Br O3
• Calculated formula: C8 H7 Br O3
• SMILES: Brc1cc(C(O)C(=O)O)ccc1
• Title of publication: Relationships between the racemic structures of substituted mandelic acids containing 8- and 10-membered hydrogen bonded dimer rings
• Authors of publication: Coles, S. J.; Ellis, A. L.; Leung, K.; Sarson, J.; Threlfall, T. L.; Tizzard, G. J.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 10816
• a: 8.8529 ± 0.0007 Å
• b: 8.921 ± 0.0006 Å
• c: 10.7745 ± 0.0008 Å
• α: 90°
• β: 90.568 ± 0.006°
• γ: 90°
• Cell volume: 850.89 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0299
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No