Information card for entry 2016795

Structure parameters

• Common name: cytosinium 4-nitrobenzoate cytosine monohydrate
• Chemical name: 4-amino-2-oxo-2,3-dihydropyrimidin-1-ium 4-nitrobenzoate 4-aminopyrimidin-2(1H)-one solvate monohydrate
• Formula: C15 H17 N7 O7
• Calculated formula: C15 H17 N7 O7
• SMILES: c1(=O)[nH+]ccc([nH]1)N.c1(=O)[nH]ccc(n1)N.c1(ccc(cc1)N(=O)=O)C(=O)[O-].O
• Title of publication: Supramolecular hydrogen-bonded networks in cytosinium succinate and cytosinium 4-nitrobenzoate cytosine monohydrate
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o566 - o569
• a: 6.7154 ± 0.0014 Å
• b: 7.4036 ± 0.0016 Å
• c: 19.228 ± 0.004 Å
• α: 85.525 ± 0.004°
• β: 87.576 ± 0.004°
• γ: 67.279 ± 0.003°
• Cell volume: 879 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes