Information card for entry 2108057

Structure parameters

• Chemical name: Isonicotinamide 4-methoxybenzoic acid
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O=C(N)c1ccncc1.OC(=O)c1ccc(OC)cc1
• Title of publication: Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal
• Authors of publication: Chia, Tze Shyang; Quah, Ching Kheng
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 285 - 295
• a: 20.296 ± 0.007 Å
• b: 5.1263 ± 0.0018 Å
• c: 25.005 ± 0.009 Å
• α: 90°
• β: 90.95 ± 0.02°
• γ: 90°
• Cell volume: 2601.2 ± 1.6 ų
• Cell temperature: 142 ± 0.1 K
• Ambient diffraction temperature: 142 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes