Information card for entry 7017167

Structure parameters

• Common name: Chloro-bis(triphenylphosphine)-(N- diethyl(carbamothioyl)benzamide)copper(i)
• Formula: C48 H46 Cl Cu N2 O P2 S
• Calculated formula: C48 H46 Cl Cu N2 O P2 S
• SMILES: [Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)[S]=C(N(CC)CC)NC(=O)c1ccccc1
• Title of publication: Monodentate coordination of N-[di(phenyl/ethyl)carbamothioyl]benzamide ligands: synthesis, crystal structure and catalytic oxidation property of Cu(i) complexes.
• Authors of publication: Gunasekaran, Nanjappan; Ramesh, Pandian; Ponnuswamy, Mondikalipudur Nanjappa Gounder; Karvembu, Ramasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 46
• Pages of publication: 12519 - 12526
• a: 10.1804 ± 0.0006 Å
• b: 19.6686 ± 0.0012 Å
• c: 22.45 ± 0.0014 Å
• α: 90°
• β: 101.886 ± 0.003°
• γ: 90°
• Cell volume: 4398.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No