Information card for entry 2204545

Structure parameters

• Chemical name: cytosine N-benzoylglycine monohydrate
• Formula: C13 H16 N4 O5
• Calculated formula: C13 H16 N4 O5
• SMILES: O=c1[nH+]ccc([nH]1)N.[O-]C(=O)CNC(=O)c1ccccc1.O
• Title of publication: Cytosinium <i>N</i>-benzoylglycinate monohydrate, a redetermination at 105K
• Authors of publication: Görbitz, Carl Henrik; Sagstuen, Einar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o1945 - o1947
• a: 11.4821 ± 0.0002 Å
• b: 7.2107 ± 0.0001 Å
• c: 18.2817 ± 0.0003 Å
• α: 90°
• β: 106.692 ± 0.001°
• γ: 90°
• Cell volume: 1449.83 ± 0.04 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes