Information card for entry 1546492

Structure parameters

• Common name: Nicotinamide 4-Fluorobenzoic Acid Cocrystal
• Chemical name: Nicotinamide 4-Fluorobenzoic Acid
• Formula: C13 H11 F N2 O3
• Calculated formula: C13 H11 F N2 O3
• SMILES: OC(=O)c1ccc(cc1)F.O=C(N)c1cnccc1
• Title of publication: Will they co-crystallize?
• Authors of publication: Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 5336 - 5340
• a: 13.629 ± 0.016 Å
• b: 7.151 ± 0.008 Å
• c: 13.651 ± 0.015 Å
• α: 90°
• β: 115.649 ± 0.017°
• γ: 90°
• Cell volume: 1199 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No