Information card for entry 2206101

Structure parameters

• Chemical name: Sodium 3,5-dinitrobenzoate
• Formula: C7 H3 N2 Na O6
• Calculated formula: C7 H3 N2 Na O6
• SMILES: C(=O)(c1cc(cc(c1)N(=O)=O)N(=O)=O)[O-].[Na+]
• Title of publication: Sodium 3,5-dinitrobenzoate
• Authors of publication: Jones, Helen P.; Gillon, Amy L.; Davey, Roger J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m1131 - m1132
• a: 10.7701 ± 0.0005 Å
• b: 10.7701 ± 0.0005 Å
• c: 6.3526 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 638.15 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes