Information card for entry 7017892

Structure parameters

• Formula: C58 H66 Cl2 Cu4 N10 O25 S2
• Calculated formula: C58 H56 Cl2 Cu4 N10 O25 S2
• SMILES: [Cu]12([OH][Cu]34([n]5c(c6[n]4cccc6)cccc5)[OH]1[Cu]14([n]5c(c6[n]4cccc6)cccc5)[OH]3[Cu]3([OH]1)([n]1ccccc1c1cccc[n]31)N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC)([n]1ccccc1c1cccc[n]21)N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O
• Title of publication: Facile in situ copper(II) mediated C-S bond activation transforming dithiocarbimate to carbamate and thiocarbamate generating Cu(II) and Cu(I) complexes.
• Authors of publication: Diwan, Kiran; Singh, Bandana; Singh, Santosh K.; Drew, Michael G. B.; Singh, Nanhai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 367 - 369
• a: 12.1797 ± 0.0008 Å
• b: 18.8798 ± 0.0008 Å
• c: 29.5552 ± 0.0018 Å
• α: 90°
• β: 95.373 ± 0.006°
• γ: 90°
• Cell volume: 6766.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1965
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No