Information card for entry 7111794

Structure parameters

• Formula: C13 H7 F5 N2 O3
• Calculated formula: C13 H7 F5 N2 O3
• SMILES: c1(c(c(c(c(c1F)F)F)F)C(=O)[O-])F.c1c[nH+]ccc1C(=O)N
• 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: 10.421 ± 0.004 Å
• b: 10.421 ± 0.003 Å
• c: 12.704 ± 0.003 Å
• α: 90°
• β: 114.19 ± 0.009°
• γ: 90°
• Cell volume: 1258.5 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0696
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No