Information card for entry 4103051

Structure parameters

• Formula: C46 H20 B Cu F20 N4
• Calculated formula: C46 H20 B Cu F20 N4
• SMILES: [Cu]123[n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c2c(cc1)cccc2.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: CO and O2 Binding to Pseudo-tetradentate Ligand-Copper(I) Complexes with a Variable N-Donor Moiety: Kinetic/Thermodynamic Investigation Reveals Ligand-Induced Changes in Reaction Mechanism
• Authors of publication: Heather R. Lucas; Gerald J. Meyer; Kenneth D. Karlin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12927 - 12940
• a: 20.1276 ± 0.0002 Å
• b: 20.3135 ± 0.0002 Å
• c: 20.7405 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8480 ± 0.14 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.066
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No