Information card for entry 4110534

Structure parameters

• Common name: MOL-7CdS-FeTMPAL
• Formula: C370 Cd32 Fe2 N15 S54
• Calculated formula: C330 Cd32 Fe2 N18 S54
• SMILES: [Cd]123[S]([Cd]45S67[Cd]89[S]%10%11[Cd]%12%13[S]([Cd]%14%15[S]([Cd]%16([S]([Cd]%17%18[S]([Cd]%19%10[S]([Cd]%10%20S%21%22[Cd]%23([S]([Cd]%24%25[S]%26%27[Cd]%28%29[S]([Cd]%22([S]([Cd](Sc%22ccccc%22)([S]%10c%10ccccc%10)[S]%23c%10ccccc%10)c%10ccccc%10)[S]([Cd]%10%22S%23([Cd]%30%31[S]%328[Cd]8([S]%17c%17ccccc%17)[S]([Cd]%17%33[S]([Cd]%34([S]([Cd]([S]([Cd]%23([S]%198)[S]%20c8ccccc8)c8ccccc8)(S%31%17[Cd]8([S]([Cd]%17([S]%30([Cd]([S]1c1ccccc1)([S]8c1ccccc1)[S]5[Cd]%32([S]([Cd]([S]4c1ccccc1)([S]9%15%18)[S]%16c1ccccc1)c1ccccc1)[S]%33c1ccccc1)[Cd]7%27[S]13[Cd]([S]%17c3ccccc3)([S]%28c3ccccc3)[S]([Cd]([S]2c2ccccc2)([S]([Cd]1([S]([Cd]6([S]%14c1ccccc1)[S]%13%25)c1ccccc1)[S]%24c1ccccc1)c1ccccc1)=S)c1ccccc1)[S]%29%10)c1ccccc1)[S]%34c1ccccc1)[S]%22c1ccccc1)c1ccccc1)=S)c1ccccc1)c1ccccc1)[Cd]%11%21%26)c1ccccc1)c1ccccc1)c1ccccc1)[S]%12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)=S)c1ccccc1)c1ccccc1)c1ccccc1.[Fe]123([n]4cc(c(c5ccc6c(c(c[n]1c6c45)C)C)C)C)([n]1cc(c(c4ccc5c(c(c[n]2c5c14)C)C)C)C)[n]1cc(c(c2ccc4c(c(c[n]3c4c12)C)C)C)C.[Fe]123([n]4cc(c(c5ccc6c(c(c[n]1c6c45)C)C)C)C)([n]1cc(c(c4ccc5c(c(c[n]2c5c14)C)C)C)C)[n]1cc(c(c2ccc4c(c(c[n]3c4c12)C)C)C)C.C(C)#N.C(#N)C.C(#N)C.C(C)#N.C(#N)C.C(#N)C
• 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: 21.5681 ± 0.0009 Å
• b: 22.3296 ± 0.0009 Å
• c: 43.8461 ± 0.0019 Å
• α: 76.238 ± 0.002°
• β: 78.705 ± 0.002°
• γ: 84.428 ± 0.002°
• Cell volume: 20084.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1569
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No