Information card for entry 7218383

Structure parameters

• Formula: C64 H60 Cu4 N8 O22 S4
• Calculated formula: C64 H60 Cu4 N8 O22 S4
• SMILES: c12c(cccc2)S(=O)(=O)O[Cu]23([n]4c(C=[N]12)cccc4)[O]=C1C2CCC(CC2)C2=[O][Cu]45([n]6c(C=[N]4c4c(cccc4)S(O5)(=O)=O)cccc6)OC(C4CCC(C(O3)=[O][Cu]35([N](c6c(S(=O)(=O)O3)cccc6)=Cc3[n]5cccc3)O1)CC4)=[O][Cu]13([N](c4c(S(=O)(=O)O3)cccc4)=Cc3[n]1cccc3)O2.O.O
• Title of publication: A cyclic tetranuclear cuboid type copper(ii) complex doubly supported by cyclohexane-1,4-dicarboxylate: molecular and supramolecular structure and cyclohexane oxidation activity
• Authors of publication: Hazra, Susanta; Mukherjee, Sanghamitra; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J. L.
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 89
• Pages of publication: 48449
• a: 8.6702 ± 0.0006 Å
• b: 14.5121 ± 0.001 Å
• c: 15.1558 ± 0.0011 Å
• α: 113.704 ± 0.003°
• β: 95.764 ± 0.002°
• γ: 95.945 ± 0.003°
• Cell volume: 1715.4 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1102
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No