Information card for entry 4311296

Structure parameters

• Formula: C39 H26 B Cu F20 N4
• Calculated formula: C39 H26 B Cu F20 N4
• SMILES: [Cu]12([n]3c(cccc3)CC[N]1(CCC[N]2(C)C)C)[N]#CC.c1(c(c(c(c(c1F)F)F)F)F)[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Solvent Effects on the Conversion of Dicopper(II) μ-η2:η2-Peroxo to Bis-μ-oxo Dicopper(III) Complexes: Direct Probing of the Solvent Interaction
• Authors of publication: Hong-Chang Liang; Mark J. Henson; Lanying Q. Hatcher; Michael A. Vance; Christiana Xin Zhang; David Lahti; Susan Kaderli; Roger D. Sommer; Arnold L. Rheingold; Andreas D. Zuberbühler; Edward I. Solomon; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4115 - 4117
• a: 16.6718 ± 0.0008 Å
• b: 21.2988 ± 0.001 Å
• c: 21.8743 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7767.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No