Information card for entry 2220061

Structure parameters

• Chemical name: catena-Poly[[bis(μ-3-carboxybenzoato)bis(1,10-phenanthroline)tricopper(II)]- di-μ~3~-isophthalato]
• Formula: C56 H34 Cu3 N4 O16
• Calculated formula: C56 H34 Cu3 N4 O16
• SMILES: [Cu]12([O]=C3c4cccc(c4)C(=O)O[Cu]45([n]6cccc7ccc8ccc[n]4c8c67)[O]=C(c4cccc(c4)C(=O)O[Cu]4([n]6cccc7ccc8ccc[n]4c8c67)(O3)[O]=C(c3cccc(c3)C(=O)O)O1)O[Cu]1([O]=C(c3cccc(c3)C(=O)O)O5)OC(c3cccc(c3)C(=O)[O-])=[O][Cu]3([n]4cccc5ccc6ccc[n]3c6c45)OC(c3cccc(c3)C(=O)O)=[O]1)OC(c1cccc(c1)C(=O)[O])=[O][Cu]1([n]3cccc4ccc5ccc[n]1c5c34)OC(c1cccc(c1)C(=O)O)=[O]2
• Title of publication: <i>catena</i>-Poly[[bis(μ-3-carboxybenzoato)bis(1,10-phenanthroline)tricopper(II)]-di-μ~3~-isophthalato]
• Authors of publication: An, Yan; Li, Xiao-Feng; Dong, Li-Hua; Yin, Yan-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1574 - m1575
• a: 10.383 ± 0.001 Å
• b: 10.659 ± 0.001 Å
• c: 11.754 ± 0.001 Å
• α: 83.147 ± 0.001°
• β: 86.191 ± 0.001°
• γ: 71.134 ± 0.001°
• Cell volume: 1221.63 ± 0.19 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: 0.0342
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes