Information card for entry 4111891

Structure parameters

• Common name: MOL-2CdS-TPhP
• Formula: C336 H280 Cd32 P4 S54
• Calculated formula: C259 Cd32 P2 S54
• SMILES: S([Cd]12[S]([Cd]34[S]([Cd]56[S]7[Cd]8([S]([Cd]9%10[S]%11%12[Cd]%13%14[S]%15%16[Cd]%17%18[S]%19%20[Cd]%21%22[S]([Cd]%23%24[S]%25[Cd]%26%27[S]([Cd]%28([S]([Cd]%29(=S)[S]([Cd]%30%31[S]%32%28[Cd]%28%33[S]%34%35[Cd]%36%37[S]%384[Cd]4([S]([Cd]%35([S]([Cd]([S]([Cd]%11([S]([Cd](=S)([S]([Cd]%11%12[S]([Cd]7%15[S]([Cd]%20([S]([Cd]%16%25[S]%11CCC)c7ccccc7)[S]([Cd](=S)([S]%21c7ccccc7)[S]([Cd]%19([S]([Cd]7([S]%11[Cd]%34([S]([Cd]%38([S]7c7ccccc7)[S]1c1ccccc1)c1ccccc1)[S]([Cd]%32([S]([Cd]%11([S]%17%24%28)[S]%22c1ccccc1)c1ccccc1)[S]%29c1ccccc1)c1ccccc1)[S]5%18%37)c1ccccc1)[S]6c1ccccc1)c1ccccc1)c1ccccc1)CCC)c1ccccc1)c1ccccc1)[S]9c1ccccc1)c1ccccc1)[S]%27c1ccccc1)c1ccccc1)([S]%30c1ccccc1)[S]%14%26%33)[Cd]([S]4c1ccccc1)([S]8%13%36)[S]%10c1ccccc1)[S]%31c1ccccc1)c1ccccc1)[S]2c1ccccc1)c1ccccc1)c1ccccc1)[S]%23c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[S]3c1ccccc1)c1ccccc1)c1ccccc1)CC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystalline Superlattices from Single-Sized Quantum Dots
• Authors of publication: Nanfeng Zheng; Xianhui Bu; Haiwei Lu; Qichun Zhang; Pingyun Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 11963 - 11965
• a: 37.475 ± 0.008 Å
• b: 26.482 ± 0.006 Å
• c: 34.504 ± 0.007 Å
• α: 90°
• β: 99.123 ± 0.008°
• γ: 90°
• Cell volume: 33809 ± 13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1532
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2895
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No