Information card for entry 4123251

Structure parameters

• Common name: LCuTHF
• Formula: C35 H45 Cu N3 O3
• Calculated formula: C35 H45 Cu N3 O3
• SMILES: [Cu]12([n]3c(C(=O)N1c1c(C(C)C)cccc1C(C)C)cccc3C(=O)N2c1c(C(C)C)cccc1C(C)C)[O]1CCCC1
• Title of publication: Hydrogen Atom Abstraction from Hydrocarbons by a Copper(III)-Hydroxide Complex.
• Authors of publication: Dhar, Debanjan; Tolman, William B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 3
• Pages of publication: 1322 - 1329
• a: 20.0854 ± 0.0014 Å
• b: 20.0854 ± 0.0014 Å
• c: 8.3655 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3374.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.1666
• Residual factor for significantly intense reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No