Information card for entry 7211758

Structure parameters

• Formula: C46 H52 Cu N2 O2 P3 S2
• Calculated formula: C46 H52 Cu N2 O2 P3 S2
• SMILES: [Cu]1(SC(=NP(=[S]1)(OC(C)C)OC(C)C)NC(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: 12.8828 ± 0.0015 Å
• b: 21.032 ± 0.002 Å
• c: 17.227 ± 0.002 Å
• α: 90°
• β: 109.286 ± 0.003°
• γ: 90°
• Cell volume: 4405.7 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0793
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No