Information card for entry 2019312

Structure parameters

• Common name: sodium 4-chloro-3-nitrobenzoate monohydrate
• Chemical name: Poly[aqua(μ~4~-4-chloro-3-nitrobenzoato)sodium(I)]
• Formula: C7 H5 Cl N Na O5
• Calculated formula: C7 H5 Cl N Na O5
• SMILES: Clc1c(N(=O)=O)cc(cc1)C(=O)[O-].[Na+].O
• Title of publication: Coordination polymeric structures in the sodium salt of 4-chloro-3-nitrobenzoic acid and the sodium and potassium salts of 4-nitroanthranilic acid
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: 1472 - 1477
• a: 7.9406 ± 0.0004 Å
• b: 6.8025 ± 0.0004 Å
• c: 33.27 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1797.11 ± 0.17 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0407
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No