Information card for entry 4001355

Structure parameters

• Chemical name: Tetrakistrimethylphosphinecopper(I)hexakis-tert-butylthiolatopentacuprate(I)
• Formula: C40 H58 Cu6 O P4 S6
• Calculated formula: C40 H98 Cu6 O P4 S6
• SMILES: C1CCCO1.C1CCCO1.C[P]([Cu]([P](C)(C)C)([P](C)(C)C)[P](C)(C)C)(C)C.[Cu]1[S](C(C)(C)C)[Cu]2[S]([Cu][S](C(C)(C)C)[Cu]([S]1C(C)(C)C)[S](C(C)(C)C)[Cu][S]2C(C)(C)C)C(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: 18.353 ± 0.004 Å
• b: 18.319 ± 0.004 Å
• c: 20.182 ± 0.005 Å
• α: 90°
• β: 94.346 ± 0.004°
• γ: 90°
• Cell volume: 6766 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.1205
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No