Information card for entry 7111801

Structure parameters

• Formula: C13 H8 F2 N2 O3
• Calculated formula: C13 H8 F2 N2 O3
• 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: 8.3252 ± 0.0006 Å
• b: 12.1896 ± 0.0009 Å
• c: 13.477 ± 0.001 Å
• α: 107.408 ± 0.008°
• β: 102.834 ± 0.007°
• γ: 94.816 ± 0.007°
• Cell volume: 1255.68 ± 0.18 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: 0.0782
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No