Information card for entry 2003051

Structure parameters

• Common name: nicotinamide
• Formula: C6 H6 N2 O
• Calculated formula: C3 H3 N O0.5
• SMILES: NC(=O)c1cccnc1
• Title of publication: Experimental charge density and electrostatic potential in nicotinamide
• Authors of publication: Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 78 - 84
• a: 3.877 ± 0.004 Å
• b: 15.6 ± 0.01 Å
• c: 9.375 ± 0.006 Å
• α: 90°
• β: 98.45 ± 0.07°
• γ: 90°
• Cell volume: 560.9 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for significantly intense reflections: 0.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes