Information card for entry 4332068

Structure parameters

• Formula: C62 H67 Br Cl10 Cu N P5 Re3 S4
• Calculated formula: C62 H67 Br Cl10 Cu N P5 Re3 S4
• SMILES: Br[Cu]12[S]3[Re]456(Cl)(Cl)([P](c7ccccc7)(C)C)[Re]78(Cl)(Cl)([P](C)(c9ccccc9)C)([Re]34(Cl)(Cl)([P](c3ccccc3)(C)C)([S]57)[S]28)[S]16.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and Characterization of Rhenium−Copper Sulfide Cluster Complexes [(Ph3P)2N][Re3(CuX)(μ3-S)4Cl6(PMe2Ph)3] (X = Cl, Br, I)
• Authors of publication: Iijima, Kazuya; Sunaga, Tomoaki; Hirose, Masaya; Saito, Taro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3452 - 3455
• a: 11.1389 ± 0.0005 Å
• b: 14.6844 ± 0.0006 Å
• c: 46.149 ± 0.002 Å
• α: 90°
• β: 96.792 ± 0.001°
• γ: 90°
• Cell volume: 7495.5 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0759
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No