Information card for entry 2108055

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: 20.333 ± 0.002 Å
• b: 5.1356 ± 0.0005 Å
• c: 24.966 ± 0.002 Å
• α: 90°
• β: 90.909 ± 0.006°
• γ: 90°
• Cell volume: 2606.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes