Information card for entry 2226594

Structure parameters

• Chemical name: <i>catena</i>-Poly[[aqua(imidazole)cadmium(II)]-μ~3~-benzene-1,3-dicarboxylato]
• Formula: C11 H10 Cd N2 O5
• Calculated formula: C11 H10 Cd N2 O5
• SMILES: [Cd]1234([O]5C(=[O][Cd]5([O]1C(=[O]2)c1cccc(C(=O)[O-])c1)([OH2])[n]1c[nH]cc1)c1cccc(C2=[O][Cd]56(O2)([O]2C(=[O][Cd]2([O]5C(=[O]6)c2cccc(C(=O)[O-])c2)([OH2])[n]2c[nH]cc2)c2cccc(C(=[O]4)O3)c2)([OH2])[n]2c[nH]cc2)c1)([OH2])[n]1c[nH]cc1
• Title of publication: <i>catena</i>-Poly[[aqua(imidazole)cadmium(II)]-μ~3~-benzene-1,3-dicarboxylato]
• Authors of publication: Zeng, Zhengfang; Xu, Hongyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m794
• a: 8.2616 ± 0.0008 Å
• b: 8.3138 ± 0.0008 Å
• c: 10.235 ± 0.001 Å
• α: 67.017 ± 0.002°
• β: 68.176 ± 0.002°
• γ: 81.054 ± 0.002°
• Cell volume: 600.76 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes