Information card for entry 4116829

Structure parameters

• Formula: C4 H4 N4 O2
• Calculated formula: C4 H4 N4 O2
• SMILES: Nc1ncc(cn1)N(=O)=O
• Title of publication: Three Polymorphs of 2-Amino-5-nitropyrimidine: Experimental Structures and Theoretical Predictions
• Authors of publication: Christer B. Aakeröy; Mark Nieuwenhuyzen; Sarah L. Price
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 8986 - 8993
• a: 4.165 ± 0.001 Å
• b: 6.654 ± 0.001 Å
• c: 21.293 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 590.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.0868
• Goodness-of-fit parameter for all reflections: 1.097
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No