Information card for entry 7218459

Structure parameters

• Common name: 3-Trifluoromomandelic Acid
• Formula: C9 H7 F3 O3
• Calculated formula: C9 H7 F3 O3
• 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: 9.0086 ± 0.0005 Å
• b: 9.6372 ± 0.0007 Å
• c: 10.5702 ± 0.0007 Å
• α: 86.602 ± 0.005°
• β: 88.612 ± 0.005°
• γ: 85.623 ± 0.004°
• Cell volume: 913.22 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No