Information card for entry 7211756

Structure parameters

• Common name: Bis(triphenylphosphine-P)(N-diisopropoxythiophosphoryl-N`- tert-buthylthiocarbamido-S,S`)copper(i)
• Formula: C47 H54 Cu N2 O2 P3 S2
• Calculated formula: C47 H54 Cu N2 O2 P3 S2
• SMILES: C1(=NP(OC(C)C)(OC(C)C)=[S][Cu]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)S1)NC(C)(C)C
• Title of publication: Copper(I) complexes with N-thiophosphorylated thioureas and phosphines with versatile structures and luminescence
• Authors of publication: Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Klein, Axel
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 134
• a: 13.0066 ± 0.0008 Å
• b: 21.6122 ± 0.0013 Å
• c: 17.6985 ± 0.0011 Å
• α: 90°
• β: 111.093 ± 0.001°
• γ: 90°
• Cell volume: 4641.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No