Information card for entry 4311250

Structure parameters

• Formula: C24 H63 Br Cu8 F6 O13.5 P7 Se12
• Calculated formula: C24 H60 Br Cu8 F6 O13.5 P7 Se12
• SMILES: O.O.CCOP1(=[Se]2[Cu]34[Se]5=P(OCC)(OCC)[Se]6[Cu]78[Se]9[Cu]%10%11[Se]%12[Cu]%13%14[Se](=P9(OCC)OCC)[Cu]26[Br]2648%11%14[Cu]45[Se]7=P(OCC)(OCC)[Se]%10[Cu]52[Se]4P(=[Se]3[Cu]6([Se]1%13)[Se]5=P%12(OCC)OCC)(OCC)OCC)OCC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A Nonacoordinated Bridging Selenide in a Tricapped Trigonal Prismatic Geometry Identified in Undecanuclear Copper Clusters: Syntheses, Structures, and DFT Calculations
• Authors of publication: C. W. Liu; Chiu-Mine Hung; Bidyut Kumar Santra; Yi-Hua Chu; Ju-Chun Wang; Zhenyang Lin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4306 - 4314
• a: 17.752 ± 0.004 Å
• b: 17.752 ± 0.004 Å
• c: 72.63 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19822 ± 8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No