Information card for entry 2210185

Structure parameters

• Chemical name: catena-Poly[[diaquapyridinecadmium(II)]-μ-terephthalato]
• Formula: C13 H13 Cd N O6
• Calculated formula: C13 H13 Cd N O6
• SMILES: [Cd]([n]1ccccc1)([OH2])([OH2])OC(=O)c1ccc(cc1)C(=O)O[Cd]1([n]2ccccc2)([OH2])([OH2])[O]=C(O1)c1ccc(cc1)C1=[O][Cd](O1)([n]1ccccc1)([OH2])([OH2])OC(=O)c1ccc(cc1)C(=O)O[Cd]1([n]2ccccc2)([OH2])([OH2])[O]=C(O1)c1ccc(cc1)C(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[diaquapyridinecadmium(II)]-μ-terephthalato]
• Authors of publication: Qing-Ling Ni; Fa-Si Li; Xiu-Jian Wang; Xian-Shu Bi; Liu-Chen Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2054 - m2056
• a: 8.639 ± 0.002 Å
• b: 9.617 ± 0.003 Å
• c: 16.951 ± 0.004 Å
• α: 90°
• β: 99.324 ± 0.005°
• γ: 90°
• Cell volume: 1389.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0325
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes