Information card for entry 4104839

Structure parameters

• Formula: C36 H84 Cu8 F12 O12 P8 Se12
• Calculated formula: C36 H84 Cu8 F12 O12 P8 Se12
• SMILES: C(C)(C)OP1(=[Se]2[Cu]3[Se]4P(=[Se]5[Cu]2[Se]2P(OC(C)C)(OC(C)C)=[Se]6[Cu]7[Se]8P(OC(C)C)(OC(C)C)=[Se]([Cu]4[Se]4P(OC(C)C)(OC(C)C)=[Se]3[Cu]3[Se]1[Cu]2[Se]7P(OC(C)C)(OC(C)C)=[Se]3[Cu]84)[Cu]56)(OC(C)C)OC(C)C)OC(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 14.707 ± 0.0002 Å
• b: 14.707 ± 0.0002 Å
• c: 10.8676 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2035.69 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.119
• 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