Information card for entry 1516190

Structure parameters

• Common name: 3-fluorobenzoic acid:Isonicotinamide
• Formula: C13 H11 F N2 O3
• Calculated formula: C13 H11 F N2 O3
• SMILES: Fc1cc(ccc1)C(=O)O.O=C(N)c1ccncc1
• Title of publication: Extending the supramolecular synthon based fragment approach (SBFA) for transferability of multipole charge density parameters to monofluorobenzoic acids and their cocrystals with isonicotinamide: importance of C-H···O, C-H···F, and F···F intermolecular regions.
• Authors of publication: Hathwar, Venkatesha R.; Thakur, Tejender S.; Dubey, Ritesh; Pavan, Mysore S.; Row, Tayur N Guru; Desiraju, Gautam R.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 45
• Pages of publication: 12852 - 12863
• a: 22.913 ± 0.002 Å
• b: 5.2046 ± 0.0005 Å
• c: 20.0132 ± 0.0018 Å
• α: 90°
• β: 100.212 ± 0.007°
• γ: 90°
• Cell volume: 2348.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No