Information card for entry 4501762

Structure parameters

• Formula: C5 H5 N3 O
• Calculated formula: C5 H5 N3 O
• SMILES: O=C(c1nccnc1)N
• Title of publication: Pyrazinamide Polymorphs: Relative Stability and Vibrational Spectroscopy
• Authors of publication: Cherukuvada, Suryanarayan; Thakuria, Ranjit; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 3931
• a: 14.315 ± 0.002 Å
• b: 3.6238 ± 0.0005 Å
• c: 10.6158 ± 0.0015 Å
• α: 90°
• β: 101.119 ± 0.002°
• γ: 90°
• Cell volume: 540.35 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No