Information card for entry 7211761

Structure parameters

• Formula: C66 H70 Cu2 I N2 O3 P5 S2
• Calculated formula: C66 H70 Cu2 I N2 O3 P5 S2
• SMILES: I[Cu]12[S]3[Cu]([S]=P(OC(C)C)(OC(C)C)N=C3Nc3ccccc3)([P](C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: Copper(I) complexes with N-thiophosphorylated thioureas and phosphines with versatile structures and luminescence
• Authors of publication: Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Klein, Axel
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 134
• a: 13.5587 ± 0.0006 Å
• b: 17.5724 ± 0.0004 Å
• c: 27.298 ± 0.001 Å
• α: 90°
• β: 98.651 ± 0.003°
• γ: 90°
• Cell volume: 6430 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No