Information card for entry 2212985

Structure parameters

• Formula: C4 H5 N3 O
• Calculated formula: C4 H5 N3 O
• SMILES: O=c1nc([nH]cc1)N
• Title of publication: Redetermination of isocytosine
• Authors of publication: Gustavo Portalone; Marcello Colapietro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1869 - o1871
• a: 8.7211 ± 0.0006 Å
• b: 11.4222 ± 0.0008 Å
• c: 10.5027 ± 0.0009 Å
• α: 90°
• β: 94.605 ± 0.014°
• γ: 90°
• Cell volume: 1042.84 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes