Information card for entry 7111807

Structure parameters

• Formula: C13 H10 F2 N2 O3
• Calculated formula: C13 H10 F2 N2 O3
• SMILES: Fc1cc(F)cc(C(=O)O)c1.O=C(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: 6.57 ± 0.01 Å
• b: 7.68 ± 0.011 Å
• c: 13.084 ± 0.018 Å
• α: 92.357 ± 0.015°
• β: 90.759 ± 0.009°
• γ: 109.87 ± 0.03°
• Cell volume: 620.1 ± 1.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0498
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No