Information card for entry 4134151

Structure parameters

• Formula: C68 H73 N O2
• Calculated formula: C68 H73 N O2
• SMILES: c1([O])c(cc(cc1C(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C.C(#N)C
• Title of publication: Diversion of Catalytic C-N Bond Formation to Catalytic Oxidation of NH₃ through Modification of the Hydrogen Atom Abstractor.
• Authors of publication: Dunn, Peter L.; Johnson, Samantha I.; Kaminsky, Werner; Bullock, R. Morris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 7
• Pages of publication: 3361 - 3365
• a: 9.8007 ± 0.0008 Å
• b: 15.2538 ± 0.001 Å
• c: 18.072 ± 0.0012 Å
• α: 90°
• β: 90.781 ± 0.003°
• γ: 90°
• Cell volume: 2701.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No