Information card for entry 2217222

Structure parameters

• Chemical name: pyrimidine-2-carboxamide
• Formula: C5 H5 N3 O
• Calculated formula: C5 H5 N3 O
• SMILES: n1c(nccc1)C(=O)N
• Title of publication: Pyrimidine-2-carboxamide
• Authors of publication: Bing-Yu Zhang; Qian Yang; Jing-Jing Nie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o105 - o105
• a: 7.9241 ± 0.0007 Å
• b: 7.3059 ± 0.0007 Å
• c: 9.8223 ± 0.0009 Å
• α: 90°
• β: 103.512 ± 0.006°
• γ: 90°
• Cell volume: 552.9 ± 0.09 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0424
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes