Information card for entry 4346272

Structure parameters

• Formula: C96 H216 Cu20 P8 S10
• Calculated formula: C96 H216 Cu20 P8 S10
• SMILES: C(C)(C)(C)[P]([Cu]1234S56[Cu]7891[Cu]1%10%11%125S5%13[Cu]%14%15%16%17%10S%10%18[Cu]%19%20%21([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)S7([Cu]8%14%10%19[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[Cu]789%17%21S9%10[Cu]%14%17%19%217S7%22[Cu]%23%24%14([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)S%14%25[Cu]7%23([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)([Cu]%15%18%20%17%22)[Cu]75%16%19%25[Cu]5%15%24%14S%14%16[Cu]%17%18%19([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)S%20%22[Cu]5%14%17([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[Cu]5%11%137%22[Cu]7%11%18%20S2([Cu]3617[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[Cu]4%1289%11[Cu]%10%21%15%16%195)(C(C)(C)C)C(C)(C)C
• Title of publication: Luminescence in phosphine-stabilized copper chalcogenide cluster molecules‒a comparative study.
• Authors of publication: Eichhöfer, Andreas; Buth, Gernot; Lebedkin, Sergei; Kühn, Michael; Weigend, Florian
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9413 - 9422
• a: 23.2385 ± 0.0004 Å
• b: 23.2385 ± 0.0004 Å
• c: 12.7837 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6903.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No