Information card for entry 4111888

Structure parameters

• Common name: MOL-1CdS-TMA
• Formula: C304 H296 Cd54 N4 O4 S80
• Calculated formula: C288 Cd54 O4 S80
• SMILES: [OH2][Cd]12[S](c3ccccc3)[Cd]34[S]56[Cd]78[S]9%10[Cd]%11%12[S]%13%14[Cd]%15%16[S]%17[Cd]%18%19[S](c%20ccccc%20)[Cd]%20%21[S]%22%23[Cd]%24%25[S]%26%12[Cd]%12%27[S](c%28ccccc%28)[Cd]%10([S]4c4ccccc4)[S]4[Cd]%10%28[S]%29%11[Cd]%11%30[S]%31%32[Cd]%33%34[S]%35%36[Cd]%37%13[S]%18%24[Cd]%13([S]%21c%18ccccc%18)[S]%18[Cd]%21%35[S]%24[Cd]%35([S](c%38ccccc%38)[Cd]%38%39[S]%40%41[Cd]%42%43[S]%44%33[Cd]%33%45[S](c%46ccccc%46)[Cd]%46%40[S](c%40ccccc%40)[Cd]([OH2])([S]%38c%38ccccc%38)[S](c%38ccccc%38)[Cd]%38%41[S](c%40ccccc%40)[Cd]%40([S]%15[Cd]([S]%39c%15ccccc%15)([S]%37%35%42)[S]%19c%15ccccc%15)[S]%15%43[Cd]%14%31[S]%148[Cd]8%19[S]%31[Cd]%32([S]%32[Cd]%35%37[S](c%39ccccc%39)[Cd]%39%41[S]%42%43[Cd]%47%48[S]%49%34[Cd]%34([S](c%50ccccc%50)[Cd]%42([S](c%42ccccc%42)[Cd]([OH2])([S]%39c%39ccccc%39)[S](c%39ccccc%39)[Cd]%39%43[S](c%42ccccc%42)[Cd]%42([S]%10[Cd]([S]%41c%10ccccc%10)([S]%30%35%47)[S](c%10ccccc%10)[Cd]%104[S](c4ccccc4)[Cd]5([S]1c1ccccc1)[S](c1ccccc1)[Cd]%31([S]7%11%10)[S]%37c1ccccc1)[S]1%48[Cd]%29%36[S]4%25[Cd]%18([S](c5ccccc5)[Cd]%23([S]([Cd]([OH2])([S](c5ccccc5)[Cd]%22([S]%12c5ccccc5)[S](c5ccccc5)[Cd]%17%26[S]([Cd]9([S]3c3ccccc3)[S]%16[Cd]%14([S](c3ccccc3)[Cd]6([S]%19c3ccccc3)[S]2c2ccccc2)[S]%40c2ccccc2)c2ccccc2)[S]%20c2ccccc2)c2ccccc2)[S](c2ccccc2)[Cd]4([S]%27%28)[S]%42c2ccccc2)[S](c2ccccc2)[Cd]1([S]%39c1ccccc1)[S]%21%34)[S](c1ccccc1)[Cd]%32%49[S]%45c1ccccc1)[S](c1ccccc1)[Cd]%24%44[S]%46c1ccccc1)[S]%33[Cd]%15([S]%38c1ccccc1)[S]8c1ccccc1)[S]%13c1ccccc1
• 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: 48.344 ± 0.0007 Å
• b: 48.344 ± 0.0007 Å
• c: 48.344 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 112987 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.1561
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2362
• Weighted residual factors for all reflections included in the refinement: 0.2992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No