Information card for entry 7111796

Structure parameters

• Formula: C13 H9 F3 N2 O3
• Calculated formula: C13 H9 F3 N2 O3
• SMILES: O=C(N)c1ccncc1.O=C(O)c1ccc(F)c(F)c1F
• Title of publication: Structural landscape of the 1 : 1 benzoic acid : isonicotinamide cocrystal
• Authors of publication: Ritesh Dubey; Gautam R. Desiraju
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1181
• a: 10.1728 ± 0.0012 Å
• b: 10.4501 ± 0.0013 Å
• c: 12.2561 ± 0.0015 Å
• α: 90°
• β: 109.116 ± 0.008°
• γ: 90°
• Cell volume: 1231.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No