Information card for entry 7111798

Structure parameters

• Formula: C13 H9 F3 N2 O3
• Calculated formula: C13 H9 F3 N2 O3
• SMILES: c1(C(=O)O)c(cc(cc1F)F)F.C(=O)(c1ccncc1)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: 7.2331 ± 0.0014 Å
• b: 7.7199 ± 0.0015 Å
• c: 12.597 ± 0.002 Å
• α: 73.687 ± 0.005°
• β: 84.34 ± 0.006°
• γ: 66.993 ± 0.005°
• Cell volume: 621.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No