Information card for entry 7111800

Structure parameters

• Formula: C13 H9 F2 N2 O3
• Calculated formula: C13 H9 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: 7.0231 ± 0.0008 Å
• b: 7.4789 ± 0.0009 Å
• c: 12.6456 ± 0.0015 Å
• α: 74.419 ± 0.005°
• β: 87.775 ± 0.006°
• γ: 70.545 ± 0.005°
• Cell volume: 602.33 ± 0.13 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: 0.0525
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.117
• 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