Information card for entry 4110533

Structure parameters

• Common name: MOL-6CdS-FePAL
• Formula: C312 H248 Cd32 Fe2 N12 S54
• Calculated formula: C274 Cd32 Fe2 N12 S54
• SMILES: c1(ccccc1)[S]1[Cd]23[S](c4ccccc4)[Cd]45[S](c6ccccc6)[Cd]67[S]89[Cd]%10%11[S]%124[Cd]4%13[S]%143[Cd]3%15[S](c%16ccccc%16)[Cd]%16%17[S](c%18ccccc%18)[Cd]%18%19[S]%20%21[Cd]%22%23[S]4%16[Cd]4([S]%16[Cd]%24%25[S](c%26ccccc%26)[Cd]%20([S]4c4ccccc4)[S](c4ccccc4)[Cd]([S]%19c4ccccc4)([S](c4ccccc4)[Cd]4%21[S](C)[Cd]%19([S](c%20ccccc%20)[Cd]%208[S](c8ccccc8)[Cd]([S](c8ccccc8)[Cd]89[S](c9ccccc9)[Cd]9%21[S](c%26ccccc%26)[Cd]%26%27[S](c%28ccccc%28)[Cd]%28([S](c%29ccccc%29)[Cd]%29%30[S](c%31ccccc%31)[Cd]%31([S]%19[Cd]([S]%29c%19ccccc%19)([S]%23%24[Cd]%19([S]%11%21%31)[S]%11%13[Cd]([S]9[Cd]%12([S]2c2ccccc2)[S]8c2ccccc2)([S](c2ccccc2)[Cd]%14([S](c2ccccc2)[Cd]%16%11[S](C)[Cd]([S]%26%30%19)([S]%28c2ccccc2)[S]%25C)[S](c2ccccc2)[Cd]1(=S)[S]%15c1ccccc1)S%27)[S]4c1ccccc1)[S]%20c1ccccc1)Sc1ccccc1)([S]6c1ccccc1)Sc1ccccc1)[S]%10%22[Cd]([S]%18c1ccccc1)([S]7C)[S]5%17)=S)[S]3c1ccccc1.c1cc2c3c4c1ccc[n]4[Fe]14([n]3ccc2)([n]2cccc3ccc5ccc[n]4c5c23)[n]2cccc3c2c2c(ccc[n]12)cc3.c1ccc2ccc3ccc[n]4c3c2[n]1[Fe]124([n]3c4c(ccc5c4[n]2ccc5)ccc3)[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: Metal-Chelate Dye-Controlled Organization of Cd32S14(SPh)404- Nanoclusters into Three-Dimensional Molecular and Covalent Open Architecture
• Authors of publication: Nanfeng Zheng; Haiwei Lu; Xianhui Bu; Pingyun Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 4528 - 4529
• a: 20.9325 ± 0.0004 Å
• b: 46.3439 ± 0.0009 Å
• c: 34.2172 ± 0.0007 Å
• α: 90°
• β: 92.061 ± 0.001°
• γ: 90°
• Cell volume: 33172.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1699
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2906
• Weighted residual factors for all reflections included in the refinement: 0.3599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No