Information card for entry 7026903

Structure parameters

• Formula: C80 H176 Cu8 N16 O16 P8 S16
• Calculated formula: C80 H176 Cu8 N16 O16 P8 S16
• SMILES: [Cu]12345[Cu]6789[Cu]%10%11%12([Cu]%13%14%15([Cu]%16%17%18([Cu]%19%20%21([Cu]%22%23%24([Cu]%251(S47C(=NP(=[S]8)(OC(C)C)OC(C)C)NC(C)C)(S5%22C(=NP(=[S]%23)(OC(C)C)OC(C)C)NC(C)C)S%21%24C(=NP(=[S]%25)(OC(C)C)OC(C)C)NC(C)C)S%16%19C(=NP(=[S]%17)(OC(C)C)OC(C)C)NC(C)C)S%15%18C(=NP(=[S]%20)(OC(C)C)OC(C)C)NC(C)C)S%10%13C(=NP(=[S]%11)(OC(C)C)OC(C)C)NC(C)C)S9%12C(=NP(=[S]%14)(OC(C)C)OC(C)C)NC(C)C)S26C(=NP(=[S]3)(OC(C)C)OC(C)C)NC(C)C
• Title of publication: Polynuclear and mixed-ligand mononuclear Cu(I) complexes with N-thiophosphorylated thioureas and 1,10-phenanthroline or PPh3.
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Pape, Tania; Hahn, F. Ekkehardt; Verizhnikov, Maxim L.; Bashirov, Airat R.; Klein, Axel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 48
• Pages of publication: 11577 - 11586
• a: 16.742 ± 0.002 Å
• b: 18.063 ± 0.002 Å
• c: 23.031 ± 0.003 Å
• α: 78.498 ± 0.003°
• β: 77.747 ± 0.003°
• γ: 79.888 ± 0.003°
• Cell volume: 6604.6 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No