Information card for entry 7017893

Structure parameters

• Formula: C45 H40 Cu N O3 P2 S2
• Calculated formula: C45 H40 Cu N O3 P2 S2
• SMILES: [Cu]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)SC(OC)=[N]1S(=O)(=O)c1ccc(cc1)C
• 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: 13.1335 ± 0.0011 Å
• b: 13.5099 ± 0.0012 Å
• c: 14.0175 ± 0.0013 Å
• α: 91.287 ± 0.007°
• β: 107.473 ± 0.008°
• γ: 116.536 ± 0.009°
• Cell volume: 2086.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No