Information card for entry 2238891

Structure parameters

• Common name: caesium 4-nitrobenzoate dihydrate
• Chemical name: Poly[μ~3~-aqua-aqua-μ~5~-(4-nitrobenzoato)-caesium]
• Formula: C7 H8 Cs N O6
• Calculated formula: C7 H8 Cs N O6
• SMILES: [Cs+].O.O.O=C([O-])c1ccc(N(=O)=O)cc1
• Title of publication: Poly[μ~3~-aqua-aqua-μ~5~-(4-nitrobenzoato)-caesium]
• Authors of publication: Smith, Graham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 12
• Pages of publication: m664 - m665
• a: 6.07 ± 0.0003 Å
• b: 7.1073 ± 0.0004 Å
• c: 24.2183 ± 0.0013 Å
• α: 90°
• β: 94.035 ± 0.005°
• γ: 90°
• Cell volume: 1042.22 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No