Information card for entry 2005818

Structure parameters

• Chemical name: Sodium Inosinate(1-) 2.5 Water, Na(inosineH~-1~) . 2.5 H~2~O
• Formula: C10 H16 N4 Na O7.5
• Calculated formula: C10 H16 N4 Na O7.5
• SMILES: [Na+].O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)n1cnc2c([O-])ncnc12.O.O.O
• Title of publication: The Sodium Salt of N1-Deprotonated Inosine, Na^+^.C~10~H~11~N~4~O~5~^{-^}.2.5H~2~O
• Authors of publication: Klüfers, P.; Mayer, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2970 - 2972
• a: 20.568 ± 0.004 Å
• b: 9.057 ± 0.002 Å
• c: 7.295 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1358.9 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for all reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.0605
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No