Information card for entry 2021226

Structure parameters

• Chemical name: <i>catena</i>-Poly[[diaquacadmium(II)]-μ~3~-2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylato)]
• Formula: C8 H7 Cd N2 O6
• Calculated formula: C8 H7 Cd N2 O6
• SMILES: [Cd]123(n4c(C(O)=[O]1)c1[n]([Cd]5(OC1=O)([OH2])([n]1c(c6n7[Cd]8([OH2])([OH2])([O]=C6O)n6c(C(O)=[O]8)c8[n]([Cd]([OH2])([OH2])OC8=O)c6c6c(c17)cccc6)C(=O)O5)[OH2])c4c1ccccc1c1n2c(C(O)=[O]3)c(C(=O)[O-])n1)([OH2])[OH2]
• Title of publication: A new one-dimensional Cd^II^ coordination polymer incorporating 2,2'-(1,2-phenylene)bis(1<i>H</i>-imidazole-4,5-dicarboxylate)
• Authors of publication: Liu, Yan-Ju; Cheng, Di; Li, Ya-Xue; Zhang, Jun-Di; Yang, Huai-Xia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1128 - 1132
• a: 6.934 ± 0.0009 Å
• b: 15.213 ± 0.002 Å
• c: 9.6882 ± 0.0013 Å
• α: 90°
• β: 105.496 ± 0.005°
• γ: 90°
• Cell volume: 984.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes