Information card for entry 7211757

Structure parameters

• Formula: C45 H50 Cu N2 O2 P3 S2
• Calculated formula: C45 H50 Cu N2 O2 P3 S2
• SMILES: [Cu]1([S]=P(N=C(S1)N(C)C)(OC(C)C)OC(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.7328 ± 0.0008 Å
• b: 21.3708 ± 0.0012 Å
• c: 16.9009 ± 0.001 Å
• α: 90°
• β: 105.617 ± 0.005°
• γ: 90°
• Cell volume: 4429.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No