Information card for entry 2017361

Structure parameters

• Chemical name: Poly[[diaqua(μ~3~-3-nitrophthalato)calcium(II)] monohydrate]
• Formula: C8 H9 Ca N O9
• Calculated formula: C8 H9 Ca N O9
• SMILES: [Ca]([OH2])[OH2].[O-]C(=O)c1c(cccc1C(=O)[O-])N(=O)=O.O
• Title of publication: Poly[[diaqua(μ~3~-3-nitrophthalato)calcium(II)] monohydrate]
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: m395 - m397
• a: 6.2142 ± 0.0012 Å
• b: 20.959 ± 0.004 Å
• c: 8.9443 ± 0.0018 Å
• α: 90°
• β: 95.24 ± 0.03°
• γ: 90°
• Cell volume: 1160.1 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes