Information card for entry 4317257

Structure parameters

• Chemical name: Hexakis[3{5}-(pyrid-2-yl)-5{3}-(tertbutyl)pyrazolido]tetrahydroxo- bis(2,2,2-trifluoroethanolato)heptacopper(II) ditetrafluoroborate bis-diethyl ether solvate
• Formula: C84 H112 B2 Cu7 F14 N18 O8
• Calculated formula: C84 H112 B2 Cu7 F14 N18 O8
• SMILES: C(C(F)(F)F)[O]1[Cu]234[OH]5[Cu]67[OH]8[Cu]9%10([O](CC(F)(F)F)[Cu]%11%12([OH]6[Cu]65([n]5ccccc5c5cc(C(C)(C)C)[n]2n65)[n]2c(cc(c5cccc[n]%115)n%122)C(C)(C)C)[n]2c(C(C)(C)C)cc(c5cccc[n]95)n%102)[n]2c(cc5c6cccc[n]6[Cu]86([OH]7[Cu]71([n]1ccccc1c1cc(C(C)(C)C)[n]6n71)[n]1c(cc(c6cccc[n]36)n41)C(C)(C)C)n25)C(C)(C)C.[B](F)(F)(F)[F-].CCOCC.[B](F)(F)(F)[F-].CCOCC
• Title of publication: Two Heptacopper(II) Disk Complexes with a [Cu7(μ3-OH)4(μ-OR)2]8+ Core
• Authors of publication: James J. Henkelis; Leigh F. Jones; Marcelo P. de Miranda; Colin A. Kilner; Malcolm A. Halcrow
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 11127 - 11132
• a: 11.1372 ± 0.0008 Å
• b: 15.6751 ± 0.0011 Å
• c: 16.6996 ± 0.0012 Å
• α: 116.003 ± 0.003°
• β: 100.297 ± 0.004°
• γ: 92.519 ± 0.004°
• Cell volume: 2553.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No