Information card for entry 2212564

Structure parameters

• Chemical name: catena-Poly[[aqua(1H-imidazole-κN^3^)cadmium(II)]-μ-benzene-1,3- dicarboxylato-κ^3^O,O':O'']
• Formula: C14 H14 Cd N4 O5
• Calculated formula: C14 H14 Cd N4 O5
• SMILES: [Cd]1([n]2c[nH]cc2)([n]2cc[nH]c2)(OC(=O)c2cccc(c2)C(=O)[O-])([OH2])[O]=C(c2cccc(C(=O)O[Cd]([n]3c[nH]cc3)([n]3cc[nH]c3)[OH2])c2)O1
• Title of publication: <i>catena</i>-Poly[[aqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)cadmium(II)]-μ-benzene-1,3-dicarboxylato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'']
• Authors of publication: Li-Bin Wang; Xiu-Mei Li; Qing-Wei Wang; Bo Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m715 - m716
• a: 8.5814 ± 0.0017 Å
• b: 19.426 ± 0.004 Å
• c: 10.118 ± 0.002 Å
• α: 90°
• β: 96.62 ± 0.03°
• γ: 90°
• Cell volume: 1675.4 ± 0.6 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes