Information card for entry 4110178

Structure parameters

• Common name: [(N2Ph)Cu(BF)].CH2Cl2
• Formula: C34 H35 Cl2 Cu N2 O3
• Calculated formula: C34 H35 Cl2 Cu N2 O3
• SMILES: [Cu]12([n]3c(cccc3C(=[N]1c1c(cccc1C(C)C)C(C)C)C)c1ccccc1)[O]=C(O2)C(=O)c1ccccc1.C(Cl)Cl
• Title of publication: Copper(I)-α-Ketocarboxylate Complexes: Characterization and O2 Reactions That Yield Copper-Oxygen Intermediates Capable of Hydroxylating Arenes
• Authors of publication: Sungjun Hong; Stefan M. Huber; Laura Gagliardi; Christopher C. Cramer; William B. Tolman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 14190 - 14192
• a: 10.2026 ± 0.0012 Å
• b: 12.1789 ± 0.0014 Å
• c: 15.242 ± 0.0018 Å
• α: 67.379 ± 0.002°
• β: 85.964 ± 0.002°
• γ: 65.239 ± 0.002°
• Cell volume: 1578.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No