Information card for entry 4126761

Structure parameters

• Common name: Compound22
• Chemical name: Compound22
• Formula: C51 H58 N2 Ni O2
• Calculated formula: C51 H58 N2 Ni O2
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]12[cH]3[c]2(cccc3)c2ccccc2[OH]1.c1(ccccc1)c1ccccc1O
• 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: 9.7801 ± 0.0016 Å
• b: 13.485 ± 0.002 Å
• c: 16.354 ± 0.003 Å
• α: 95.574 ± 0.004°
• β: 96.943 ± 0.004°
• γ: 93.555 ± 0.004°
• Cell volume: 2125 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1158
• 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