Information card for entry 7051527

Structure parameters

• Formula: C4 H7 Cl N3 Na O6
• Calculated formula: C4 H7 Cl N3 Na O6
• SMILES: [Na+].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: 9.9433 ± 0.0012 Å
• b: 10.9857 ± 0.0015 Å
• c: 14.691 ± 0.002 Å
• α: 75.706 ± 0.007°
• β: 70.487 ± 0.005°
• γ: 73.88 ± 0.005°
• Cell volume: 1431.9 ± 0.3 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: 0.0947
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No