Information card for entry 4104844

Structure parameters

• Formula: C36 H84 Cu8 O12 P6 S Se12
• Calculated formula: C36 H84 Cu8 O12 P6 S Se12
• SMILES: P1(OC(C)C)(OC(C)C)=[Se]2[Cu]34567[S]89%10%11%12%13[Cu]%14%15%16%173[Cu]3%18%19%208[Se]8=P(OC(C)C)(OC(C)C)[Se]%21[Cu]%22%23%24%10([Cu]%10%25%11%18%21[Cu]%11%189%14([Se]%10=P(OC(C)C)(OC(C)C)[Se]%23[Cu]25%12%22%11[Se]%18=P(OC(C)C)(OC(C)C)[Se]4%15)[Se]%17=P(OC(C)C)(OC(C)C)[Se]%20%25)[Cu]6%13%198([Se]7=P(OC(C)C)(OC(C)C)[Se]%163)[Se]1%24
• Title of publication: Octanuclear Copper(I) Clusters Inscribed in a Se12 Icosahedron: Anion-Induced Modulation of the Core Size and Symmetry
• Authors of publication: C. W. Liu; Bijay Sarkar; Yao-Jheng Huang; Ping-Kuei Liao; Ju-Chun Wang; Jean-Yves Saillard; Samia Kahlal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11222 - 11233
• a: 22.448 ± 0.0003 Å
• b: 22.448 ± 0.0003 Å
• c: 12.6834 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5535.05 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No