Information card for entry 2019803

Structure parameters

• Common name: Cytosine
• Chemical name: 4-Aminopyrimidin-2(1<i>H</i>)-one
• Formula: C4 H5 N3 O
• Calculated formula: C4 H5 N3 O
• SMILES: c1(=O)[nH]ccc(n1)N
• Title of publication: The first polymorph in the family of nucleobases: a second form of cytosine
• Authors of publication: Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 15.104 ± 0.001 Å
• b: 15.1212 ± 0.001 Å
• c: 9.2948 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2122.8 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes