Information card for entry 7105898

Structure parameters

• Common name: nicotinamide
• Formula: C6 H6 N2 O
• Calculated formula: C6 H6 N2 O
• SMILES: O=C(N)c1cnccc1
• 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: 15.0634 ± 0.0005 Å
• b: 10.6976 ± 0.0004 Å
• c: 15.2067 ± 0.0005 Å
• α: 90°
• β: 102.188 ± 0.002°
• γ: 90°
• Cell volume: 2395.21 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No