Information card for entry 2206414

Structure parameters

• Common name: cytosinium oxalate monohydrate
• Chemical name: cytosinium oxalate monohydrate
• Formula: C6 H9 N3 O6
• Calculated formula: C6 H9 N3 O6
• SMILES: [nH+]1c(cc[nH]c1=O)N.O=C([O-])C(=O)O.O
• Title of publication: Cytosinium oxalate monohydrate
• Authors of publication: Karim Bouchouit; Nourredine Benali-Cherif; Dahaoui, Slimane; Bendeif, El-Eulmi; Lecomte, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2755 - o2757
• a: 3.623 ± 0.0003 Å
• b: 11.975 ± 0.0002 Å
• c: 20.2509 ± 0.0002 Å
• α: 90°
• β: 91.484 ± 0.003°
• γ: 90°
• Cell volume: 878.3 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0817
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes