Information card for entry 2207854

Structure parameters

• Chemical name: catena-Poly[[aquadiimidazolecadmium(II)]-μ-thiophene-2,5-dicarboxylato]
• Formula: C12 H12 Cd N4 O5 S
• Calculated formula: C12 H12 Cd N4 O5 S
• SMILES: [Cd]12([OH2])([O]=C(O1)c1sc(cc1)C(=O)[O-])([n]1c[nH]cc1)([n]1c[nH]cc1)[O]=C(O2)c1sc(cc1)C2=[O][Cd]([OH2])(O2)([n]1c[nH]cc1)[n]1c[nH]cc1
• Title of publication: <i>catena</i>-Poly[[aquadiimidazolecadmium(II)]-μ-thiophene-2,5-dicarboxylato]
• Authors of publication: Deng, Zhao-Peng; Gao, Shan; Huo, Li-Hua; Zhao, Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m87 - m89
• a: 7.7486 ± 0.0015 Å
• b: 10.577 ± 0.002 Å
• c: 10.947 ± 0.002 Å
• α: 103.71 ± 0.03°
• β: 101.57 ± 0.03°
• γ: 108.43 ± 0.03°
• Cell volume: 789.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes