Information card for entry 2009785

Structure parameters

• Formula: C9 H13.5 Br N3 Na O9.25 P
• Calculated formula: C9 H11 Br N3 Na O11 P
• SMILES: [Na+].n1c(=O)n(cc(c1N)Br)[C@H]1[C@@H]([C@H](O)[C@H](O1)COP(=O)([O-])[O-])O.O.O.O
• Title of publication: Effects of halogen substitution in nucleic acid components. Structure of sodium 5-bromocytidine 5'-phosphate hydrate
• Authors of publication: Mande, S.S.; Seshadri, T.P.; Viswamitra, M.A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 876 - 879
• a: 4.733 ± 0.001 Å
• b: 17.305 ± 0.001 Å
• c: 19.243 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1576.1 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 7
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 0.62
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: Cu
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No