Information card for entry 7026905

Structure parameters

• Formula: C45 H72 Cu3 N6 O6 P3 S6
• Calculated formula: C45 H72 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(cccc3C)C)[S]1[Cu]1[S]=P(N=C(Nc3c(cccc3C)C)[S]21)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)Nc1c(cccc1C)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: 17.9577 ± 0.0007 Å
• b: 17.9577 ± 0.0007 Å
• c: 32.1945 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8991.1 ± 0.7 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: 0.0351
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No