Information card for entry 4104840

Structure parameters

• Formula: C36 H84 Cu8 F7 O12 P7 Se12
• Calculated formula: C36 H84 Cu8 F7 O12 P7 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: 24.2417 ± 0.0008 Å
• b: 13.1352 ± 0.0005 Å
• c: 24.8846 ± 0.0007 Å
• α: 90°
• β: 91.783 ± 0.001°
• γ: 90°
• Cell volume: 7919.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1488
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No