Information card for entry 4325143

Structure parameters

• Common name: pentakis(triethylphosphino)-hexakis(copper-phenylthiolate)
• Chemical name: tris(μ~3~-phenylsulfido)-tris(μ~2~-phenylsulfido) -pentakis(triethylphosphine)-hexa-copper
• Formula: C66 H105 Cu6 P5 S6
• Calculated formula: C66 H105 Cu6 P5 S6
• SMILES: [Cu]1([S]2(c3ccccc3)[Cu]3[S](c4ccccc4)[Cu]([S]4([Cu]2([S]([Cu]([S]1c1ccccc1)[P](CC)(CC)CC)(c1ccccc1)[Cu]4([S]3c1ccccc1)[P](CC)(CC)CC)[P](CC)(CC)CC)c1ccccc1)[P](CC)(CC)CC)[P](CC)(CC)CC
• Title of publication: Trialkylphosphine-Stabilized Copper(I) Phenylchalcogenolate Complexes - Crystal Structures and Copper-Chalcogenolate Bonding
• Authors of publication: Oliver Kluge; Katharina Grummt; Ralf Biedermann; Harald Krautscheid
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4742 - 4752
• a: 13.118 ± 0.0008 Å
• b: 13.8829 ± 0.0009 Å
• c: 23.449 ± 0.0014 Å
• α: 91.776 ± 0.005°
• β: 94.983 ± 0.005°
• γ: 116.266 ± 0.004°
• Cell volume: 3803.5 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No