Information card for entry 1532455

Structure parameters

• Formula: C30 H56 Cu2 N4 O12 S4
• Calculated formula: C30 H56 Cu2 N4 O12 S4
• SMILES: [Cu]1234[S](CC(=O)O2)CC[N]23CCC[N]4(CCSCC(=O)O[Cu]345[S](CC[N]64CCC[N]5(CC6)CCSCC(=O)O1)CC(=O)O3)CC2.OC.OC.OC.OC
• Title of publication: The ligand unwrapping/rewrapping pathway that exchanges metals in S-acetylated, hexacoordinate N2S2O2complexes
• Authors of publication: Denny, J. A.; Foley, W. S.; Todd, A. D.; Darensbourg, M. Y.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7079
• a: 19.683 ± 0.003 Å
• b: 12.1661 ± 0.0019 Å
• c: 19.517 ± 0.003 Å
• α: 90°
• β: 106.346 ± 0.003°
• γ: 90°
• Cell volume: 4484.7 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No