Information card for entry 4332069

Structure parameters

• Formula: C62 H67 Cl11 Cu N P5 Re3 S4
• Calculated formula: C62 H67 Cl11 Cu N P5 Re3 S4
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P](C)(C)[Re]1234(Cl)(Cl)[Re]567(Cl)(Cl)([P](c8ccccc8)(C)C)[Re]81(Cl)(Cl)([P](c1ccccc1)(C)C)([S]5[Cu](Cl)([S]28)[S]36)[S]47.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: 11.1274 ± 0.0005 Å
• b: 14.6445 ± 0.0006 Å
• c: 45.975 ± 0.002 Å
• α: 90°
• β: 96.865 ± 0.001°
• γ: 90°
• Cell volume: 7438.2 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1048
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No