Information card for entry 4103052

Structure parameters

• Formula: C53 H30 B Cu F20 N4 O
• Calculated formula: C53 H30 B Cu F20 N4 O
• 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: 16.5778 ± 0.0008 Å
• b: 16.6516 ± 0.0005 Å
• c: 17.8893 ± 0.0007 Å
• α: 90°
• β: 100.426 ± 0.004°
• γ: 90°
• Cell volume: 4856.8 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.1079
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No