Information card for entry 4511186

Structure parameters

• Formula: C20 H18 N2 O5
• Calculated formula: C20 H18 N2 O5
• SMILES: OC(=O)c1ccccc1.O=C(N)c1ccncc1.OC(=O)c1ccccc1
• Title of publication: Controlling the Formation of Benzoic Acid: Isonicotinamide Molecular Complexes
• Authors of publication: Seaton, Colin C.; Parkin, Andrew; Wilson, Chick C.; Blagden, Nicholas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 47
• a: 10.032 ± 0.004 Å
• b: 12.661 ± 0.006 Å
• c: 14.354 ± 0.006 Å
• α: 80.165 ± 0.014°
• β: 79.963 ± 0.013°
• γ: 89.973 ± 0.015°
• Cell volume: 1768.1 ± 1.3 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1755
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for all reflections: 0.2651
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7364
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No