Information card for entry 7205154

Structure parameters

• Formula: C52 H84 Cu4 N12 O8 P4 S8
• Calculated formula: C52 H84 Cu4 N12 O8 P4 S8
• SMILES: C1(Nc2cccc(C)n2)=NP(OC(C)C)(OC(C)C)=[S][Cu]2[S]1[Cu]1[S](C(=NP(OC(C)C)(OC(C)C)=[S]1)Nc1cccc(C)n1)[Cu]1[S]=P(N=C(Nc3cccc(C)n3)[S]1[Cu]1[S]=P(N=C(Nc3cccc(C)n3)[S]21)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C
• Title of publication: Versatile structures and photophysical properties of poly- and mononuclear CuI complexes with N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)2 and phosphanes
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Klein, Axel
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 568
• a: 26.9217 ± 0.0006 Å
• b: 26.9217 ± 0.0006 Å
• c: 10.281 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7451.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No