Information card for entry 4346266

Structure parameters

• Formula: C116 H120 Cu12 P8 S6
• Calculated formula: C116 H120 Cu12 P8 S6
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CCCCC[P](c2ccccc2)(c2ccccc2)[Cu]23456S78[Cu]9%10%1113S13[Cu]%12%13%14%15%16%10[Cu]%10%17%1879[P](c7ccccc7)(c7ccccc7)CCCCC[P](c7ccccc7)(c7ccccc7)[Cu]7948%10S48[Cu]%10%19%20%21%22[P](c%23ccccc%23)(c%23ccccc%23)CCCCC[P](c%23ccccc%23)(c%23ccccc%23)[Cu]%23%24%25%14%19S%14%10[Cu]%10%19%26%27%20S%202[Cu]5%111%12%10([Cu]3%15%24%14%26[P](CCCCC[P]%19(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Cu]674%21%27%20[Cu]%16%1898%22%25S%13%17%23
• 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: 13.85 ± 0.003 Å
• b: 14.115 ± 0.003 Å
• c: 16.125 ± 0.003 Å
• α: 67.36 ± 0.03°
• β: 72.51 ± 0.03°
• γ: 79.8 ± 0.03°
• Cell volume: 2768.1 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No