Information card for entry 4103050

Structure parameters

• Formula: C44 H19 B Cu F20 N3 O
• Calculated formula: C44 H19 B Cu F20 N3 O
• SMILES: [Cu]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)Cc1ccccc1)C#[O].[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: 14.362 ± 0.0017 Å
• b: 17.989 ± 0.003 Å
• c: 15.7391 ± 0.0017 Å
• α: 90°
• β: 94.13 ± 0.009°
• γ: 90°
• Cell volume: 4055.8 ± 0.9 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No