Information card for entry 7207535

Structure parameters

• Formula: C13 H14 F3 N O3
• Calculated formula: C13 H14 F3 N O3
• Title of publication: Synthon preferences in cocrystals of cis-carboxamides:carboxylic acids
• Authors of publication: Moragues-Bartolome, Alaina M.; Jones, William; Cruz-Cabeza, Aurora J.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2552
• a: 10.8821 ± 0.0004 Å
• b: 7.6597 ± 0.0003 Å
• c: 16.4743 ± 0.0006 Å
• α: 90°
• β: 103.612 ± 0.003°
• γ: 90°
• Cell volume: 1334.62 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No