Information card for entry 4126758

Structure parameters

• Common name: Compound16
• Chemical name: Compound16
• Formula: C19 H28 N2 Ni O
• Calculated formula: C19 H28 N2 Ni O
• SMILES: c1(ccccc1C)[Ni]1([N](C)(C)CC[N]1(C)C)Oc1ccccc1
• Title of publication: Mechanistic Investigations of the Hydrogenolysis of Diaryl Ethers Catalyzed by Nickel Complexes of N-Heterocyclic Carbene Ligands.
• Authors of publication: Saper, Noam I.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.0969 ± 0.0009 Å
• b: 12.167 ± 0.001 Å
• c: 15.4244 ± 0.0013 Å
• α: 90°
• β: 105.488 ± 0.003°
• γ: 90°
• Cell volume: 1826.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No