Information card for entry 2100547

Structure parameters

• Common name: Cytosine Monohydrate
• Formula: C4 H7 N3 O2
• Calculated formula: C4 H7 N3 O2
• Title of publication: Intra- and intermolecular interactions in small bioactive molecules: cooperative features from experimental and theoretical charge-density analysis
• Authors of publication: Munshi, Parthapratim; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 612 - 626
• a: 7.7161 ± 0.0008 Å
• b: 9.8337 ± 0.001 Å
• c: 7.5131 ± 0.0008 Å
• α: 90°
• β: 100.523 ± 0.005°
• γ: 90°
• Cell volume: 560.49 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0295
• Residual factor for significantly intense reflections: 0.0165
• Weighted residual factors for all reflections included in the refinement: 0.015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No