Information card for entry 2011329

Structure parameters

• Formula: C5 H9 N2 Na O6
• Calculated formula: C5 H9 N2 Na O6
• SMILES: [Na+].[O-]c1ncc(N(=O)=O)cc1.O.O.O
• Title of publication: Sodium 5-nitro-2-pyridonate trihydrate
• Authors of publication: Muthuraman, Meiyappan; Nicoud, Jean-François; Bagieu-Beucher, Muriel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1077 - 1078
• a: 7.0044 ± 0.0005 Å
• b: 11.182 ± 0.001 Å
• c: 6.3971 ± 0.0008 Å
• α: 102.978 ± 0.008°
• β: 104.697 ± 0.004°
• γ: 74.017 ± 0.008°
• Cell volume: 459.42 ± 0.08 ų
• Cell temperature: 296.2 K
• Ambient diffraction temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections: 1.908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation wavelength: 0.5608 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No