Information card for entry 2203088

Structure parameters

• Chemical name: Bis[bis(1,10-phenanthroline)chlorocopper(II)] benzene-1,2,4,5-tetracarboxylate(2-) dihydrate
• Formula: C58 H40 Cl2 Cu2 N8 O10
• Calculated formula: C58 H40 Cl2 Cu2 N8 O10
• SMILES: c1[n]2[Cu]3([n]4cccc5ccc6ccc[n]3c6c45)(Cl)[n]3cccc4ccc(cc1)c2c34.[O-]C(=O)c1c(C(=O)O)cc(c(C(=O)O)c1)C(=O)[O-].O.c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([n]2cccc3ccc4ccc[n]1c4c23)Cl.O
• Title of publication: Bis[bis(1,10-phenanthroline)chlorocopper(II)] benzene-1,2,4,5-tetracarboxylate(2‒) dihydrate
• Authors of publication: Hong-Ping Xiao; Mao-Lin Hu; Xin-Hua Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m71 - m72
• a: 10.1324 ± 0.0007 Å
• b: 11.3356 ± 0.0008 Å
• c: 12.2 ± 0.0009 Å
• α: 104.041 ± 0.001°
• β: 95.208 ± 0.001°
• γ: 110.685 ± 0.001°
• Cell volume: 1247.48 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes