Information card for entry 2204506

Structure parameters

• Chemical name: Tcatena-Poly[[[aqua(2-carboxy-6-nitrobenzoato-κO)sodium]-di-μ-aqua] monohydrate]
• Formula: C8 H12 N Na O10
• Calculated formula: C8 H12 N Na O10
• SMILES: [Na+].N(=O)(=O)c1c(c(ccc1)C(=O)O)C(=O)[O-].O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(2-carboxy-6-nitrobenzoato-κ<i>O</i>)sodium]-di-μ-aqua] monohydrate]
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: m1684 - m1685
• a: 6.9258 ± 0.0019 Å
• b: 7.513 ± 0.002 Å
• c: 12.907 ± 0.004 Å
• α: 77.622 ± 0.008°
• β: 83.212 ± 0.009°
• γ: 74.103 ± 0.008°
• Cell volume: 629.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes