Information card for entry 4001356

Structure parameters

• Chemical name: Hexakis-tert-butylthiolatobistrimethylphosphinehexacopper(I)
• Formula: C30 H72 Cu6 P2 S6
• Calculated formula: C30 H72 Cu6 P2 S6
• SMILES: C(C)(C)(C)[S]12[Cu]345[Cu]67([Cu]3([S]6C(C)(C)C)[S](C(C)(C)C)[Cu]2[P](C)(C)C)([Cu]24([Cu]1([P](C)(C)C)[S]2C(C)(C)C)[S]7C(C)(C)C)[S]5C(C)(C)C
• Title of publication: Copper(I)tert-Butylthiolato Clusters as Single-Source Precursors for High-Quality Chalcocite Thin Films: Precursor Chemistry in Solution and the Solid State
• Authors of publication: Schneider, Sven; Dzudza, Alma; Raudaschl-Sieber, Gabriele; Marks, Tobin J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2768
• a: 10.7396 ± 0.001 Å
• b: 10.7984 ± 0.001 Å
• c: 20.278 ± 0.002 Å
• α: 90°
• β: 93.61 ± 0.002°
• γ: 90°
• Cell volume: 2347 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No