Information card for entry 4335152

Structure parameters

• Formula: C108 H96 Cl12 Cu8 Fe3 P6 Se4
• Calculated formula: C108 H96 Cl12 Cu8 Fe3 P6 Se4
• SMILES: [Cu]123456[Cu]789([Cu]%10%11%12%13[Cu]%14%15%16%17([Cu]%18%19%20%21[Cu]%22%231([Cu]3%10%15([Cu]27%14%18([Se]5%19%22)[Se]9%12%17)([Se]48%11)[Se]%16%20%23)[P]([c]12[cH]3[Fe]45789%101([c]1([cH]8[cH]7[cH]5[cH]41)[P]%21(c1ccccc1)c1ccccc1)[cH]2[cH]9[cH]3%10)(c1ccccc1)c1ccccc1)[P]([c]12[cH]3[Fe]45789%101([cH]2[cH]4[cH]35)[cH]1[c]7([P]%13(c2ccccc2)c2ccccc2)[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)[P]([c]12[cH]3[Fe]45789%101([c]1([P]6(c6ccccc6)c6ccccc6)[cH]4[cH]5[cH]7[cH]81)[cH]2[cH]%10[cH]39)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Copper Chalcogenide Clusters Stabilized with Ferrocene-Based Diphosphine Ligands
• Authors of publication: Chhatra B. Khadka; Bahareh Khalili Najafabadi; Mahdi Hesari; Mark S. Workentin; John F. Corrigan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6798 - 6805
• a: 16.7936 ± 0.0011 Å
• b: 22.2859 ± 0.0015 Å
• c: 30.1023 ± 0.0019 Å
• α: 90°
• β: 98.22 ± 0.002°
• γ: 90°
• Cell volume: 11150.4 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No