Information card for entry 7201403

Structure parameters

• Common name: bromochlorofluorocarboxylic acid
• Chemical name: bromochlorofluorocarboxylic acid
• Formula: C2 H Br Cl F O2
• Calculated formula: C2 H Br Cl F O2
• Title of publication: Pressure-controlled aggregation in carboxylic acids. A case study on the polymorphism of bromochlorofluoroacetic acid
• Authors of publication: Gajda, Roman; Katrusiak, Andrzej; Crassous, Jeanne
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2668
• a: 16.169 ± 0.004 Å
• b: 6.0038 ± 0.0016 Å
• c: 20.971 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2035.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 590000 kPa
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No