Information card for entry 7051526

Structure parameters

• Formula: C4 H7.66667 Cl N3 Na O6.33333
• Calculated formula: C4 H7.66667 Cl N3 Na O6.33333
• SMILES: [Na+].O.O.[nH]1c(=O)nc(N)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: The counterion as a useful tool to obtain complexes of cytosine with alkali metal ions
• Authors of publication: Armentano, Donatella; De Munno, Giovanni; Rossi, Rachele
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 13
• a: 10.014 ± 0.003 Å
• b: 11.025 ± 0.003 Å
• c: 14.399 ± 0.003 Å
• α: 78.36 ± 0.02°
• β: 84.6 ± 0.02°
• γ: 75.62 ± 0.02°
• Cell volume: 1506.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1888
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No