Information card for entry 7205151

Structure parameters

• Formula: C42 H66 Cu3 N6 O6 P3 S6
• Calculated formula: C42 H66 Cu3 N6 O6 P3 S6
• SMILES: C1(=NP(OC(C)C)(OC(C)C)=[S][Cu]2[S]1[Cu]1[S]=P(N=C(Nc3c(cccc3)C)[S]1[Cu]1[S]=P(N=C(Nc3c(cccc3)C)[S]21)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)Nc1c(cccc1)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: 17.725 ± 0.0005 Å
• b: 17.725 ± 0.0005 Å
• c: 63.211 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17198.7 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No