Information card for entry 7207257

Structure parameters

• Formula: C45 H66 Cu3 N6 O12 P3 S6
• Calculated formula: C45 H66 Cu3 N6 O12 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(=O)OC)[S]1[Cu]1[S]=P(N=C(Nc3c(cccc3)C(=O)OC)[S]21)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C)Nc1c(cccc1)C(=O)OC
• Title of publication: Homoleptic polynuclear CuI and AgI complexes of N-thiophosphorylated thioureas o-RO(O)CC6H4NHC(S)NHP(S)(OiPr)2 (R = Me, Et)
• Authors of publication: Safin, Damir A.; Babashkina, Maria G.; Bolte, Michael; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 774
• a: 17.6497 ± 0.0002 Å
• b: 17.6497 ± 0.0002 Å
• c: 34.498 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9306.8 ± 0.2 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: 0.0473
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No