Information card for entry 2008610

Structure parameters

• Chemical name: 2,4-dicholoro-5-nitrobenzoic sodium dihydrate
• Formula: C7 H6 Cl2 N Na O6
• Calculated formula: C7 H6 Cl2 N Na O6
• SMILES: [Na+].Clc1c(cc(c(Cl)c1)N(=O)=O)C(=O)[O-].O.O
• Title of publication: Sodium 2,4-dichloro-5-nitrobenzoate dihydrate
• Authors of publication: Morales, Angel Dago; Novoa de Armas, Héctor; Lisbet Xuárez Marill; Rolando Pellón Comdom; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: IUC9900056
• a: 6.573 ± 0.005 Å
• b: 10.687 ± 0.005 Å
• c: 30.531 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2144.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.197
• Weighted residual factors for significantly intense reflections: 0.138
• Goodness-of-fit parameter for all reflections: 1.204
• Goodness-of-fit parameter for significantly intense reflections: 1.266
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No