Information card for entry 7218457

Structure parameters

• Formula: C8 H7 Br O3
• Calculated formula: C8 H7 Br O3
• SMILES: Brc1cc(ccc1)C(O)C(=O)O
• 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: 8.8285 ± 0.0005 Å
• b: 9.3102 ± 0.0007 Å
• c: 10.4698 ± 0.0007 Å
• α: 92.436 ± 0.008°
• β: 90.26 ± 0.008°
• γ: 94.119 ± 0.008°
• Cell volume: 857.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No