Information card for entry 2017758

Structure parameters

• Common name: cytosinium nicotinate hydrate
• Chemical name: 4-amino-2-oxo-2,3-dihydropyrimidin-1-ium nicotinate monohydrate
• Formula: C10 H12 N4 O4
• Calculated formula: C10 H12 N4 O4
• SMILES: c1(=O)[nH+]ccc([nH]1)N.C(=O)(c1cccnc1)[O-].O
• Title of publication: Supramolecular hydrogen-bonded networks in cytosinium nicotinate monohydrate and cytosinium isonicotinate cytosine dihydrate
• Authors of publication: Sridhar, Balasubramanian; Ravikumar, Krishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o414 - o417
• a: 7.5314 ± 0.0005 Å
• b: 18.271 ± 0.0012 Å
• c: 8.4249 ± 0.0006 Å
• α: 90°
• β: 104.374 ± 0.001°
• γ: 90°
• Cell volume: 1123.03 ± 0.13 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes