Information card for entry 2214280

Structure parameters

• Chemical name: Poly[[(μ~4~-carbonyldibenzene-3,3',4,4'-tetracarboxylato)tetrakis(1,10- phenanthroline)dicadmium(II)] dihydrate]
• Formula: C65 H42 Cd2 N8 O11
• Calculated formula: C65 H42 Cd2 N8 O11
• SMILES: [Cd]12([n]4cccc5c4c4c(cc5)ccc[n]14)([n]1cccc4c1c1c(cc4)ccc[n]21)OC(=O)c1ccc(cc1C(=O)O[Cd]12([n]4cccc5c4c4c(cc5)ccc[n]14)[n]1cccc4c1c1c(cc4)ccc[n]21)C(=O)c1ccc2C(=O)O[Cd]34([n]5cccc6c5c5c(cc6)ccc[n]35)([n]3cccc5c3c3c(cc5)ccc[n]43)OC(=O)c3c(C(=O)O[Cd]45(OC(=O)c2c1)([n]1cccc2c1c1c(cc2)ccc[n]41)[n]1cccc2c1c1c(cc2)ccc[n]51)ccc(c3)C(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1.O.O.O.O
• Title of publication: Poly[[(μ~4~-carbonyldibenzene-3,3',4,4'-tetracarboxylato)tetrakis(1,10-phenanthroline)dicadmium(II)] dihydrate]
• Authors of publication: Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1844 - m1844
• a: 24.5326 ± 0.001 Å
• b: 9.9826 ± 0.0015 Å
• c: 23.761 ± 0.003 Å
• α: 90°
• β: 110.797 ± 0.002°
• γ: 90°
• Cell volume: 5439.9 ± 1.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes