Information card for entry 7201076

Structure parameters

• Formula: C56 H60 Cu2 N4 O12 S4
• Calculated formula: C56 H60 Cu2 N4 O12 S4
• SMILES: N(C=[O][Cu]1234[O]=C5O[Cu]64([O]=C(c4ccccc4SCc4ccccc4CSc4ccccc4C(=[O]3)O6)O2)([O]=C(c2ccccc2SCc2ccccc2CSc2ccccc52)O1)[O]=CN(C)C)(C)C.O=CN(C)C.N(C=O)(C)C
• Title of publication: Construction of copper metal‒organic systems based on paddlewheel SBU through altering the substituent positions of new flexible carboxylate ligands
• Authors of publication: Dai, Fangna; He, Haiyan; Gao, Dongliang; Ye, Fei; Qiu, Xiaoliang; Sun, Daofeng
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2516
• a: 10.4913 ± 0.0009 Å
• b: 11.0159 ± 0.0009 Å
• c: 12.4366 ± 0.001 Å
• α: 89.118 ± 0.001°
• β: 89.041 ± 0.001°
• γ: 79.857 ± 0.001°
• Cell volume: 1414.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0598
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No