Information card for entry 7017891

Structure parameters

• Formula: C33 H26 Cl Cu N5 O8 S
• Calculated formula: C33 H26 Cl Cu N5 O8 S
• SMILES: [Cu]12([n]3cccc4c3c3c(ccc[n]13)cc4)(N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC)[n]1cccc3c1c1c(cc3)ccc[n]21.Cl(=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: 8.2961 ± 0.0019 Å
• b: 13.477 ± 0.004 Å
• c: 15.762 ± 0.005 Å
• α: 71.28 ± 0.03°
• β: 77.77 ± 0.02°
• γ: 78.14 ± 0.02°
• Cell volume: 1613.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.154
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.785
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No