Information card for entry 7105897

Structure parameters

• Common name: Isonicotinamide
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: n1ccc(cc1)C(=O)N
• Title of publication: New polymorphs of the cocrystal formers isonicotinamide and nicotinamide
• Authors of publication: Jinjing Li; Susan A. Bourne; Mino R. Caira
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1530
• a: 10.1603 ± 0.0007 Å
• b: 7.3231 ± 0.0005 Å
• c: 15.872 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1180.95 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No