Information card for entry 1512733

Structure parameters

• Formula: C92 H108 Cu8 N8 Na4 O84
• Calculated formula: C92 H107.4 Cu8 N8 Na4 O83.2
• SMILES: [Cu]1234OC(=O)C[N]53CC3[O]2[Cu]267[OH][Cu]89%10[O]%11[Cu]%12%13([OH]1)OC(=O)c1c(C[N]%12(CC%11C[N]%10(Cc%10c(cccc%10)C(=O)O8)CC(=O)[O]9[Na]([O]7C(=O)C[N]6(C3)Cc3c(C(=O)O2)cccc3)([OH2])[O]2=C3[O]6[Cu]789OC(=O)C[N]9(CC9[O]8[Cu]8%10%11[OH][Cu]%12%14%15[O]%16[Cu]%17%18([OH]7)OC(=O)c7c(C[N]%17(CC%16C[N]%15(Cc%15c(cccc%15)C(=O)O%12)CC(=O)[O]%14[Na]([O]%12=C([O]4[Na]4%12([OH2][Na]26([OH2]4)([OH2])[OH2])([OH2])[OH2])c2c(cccc2)C5)([O]%11C(=O)C[N]%10(C9)Cc2c(C(=O)O8)cccc2)[OH2])CC(=O)O%18)cccc7)Cc2ccccc32)CC(=O)O%13)cccc1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis, crystal structure, magnetic and electrochemical studies of two copper complexes with carboxylate rich dinucleating ligand
• Authors of publication: Rebecca A. Joy; Hadi Arman; Shengchang Xiang; Ghezai T. Musie
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 220 - 228
• a: 14.177 ± 0.003 Å
• b: 18.009 ± 0.004 Å
• c: 18.663 ± 0.005 Å
• α: 110.287 ± 0.002°
• β: 103.704 ± 0.003°
• γ: 102.243 ± 0.002°
• Cell volume: 4109.6 ± 1.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No