Information card for entry 4126760

Structure parameters

• Common name: Compound24
• Chemical name: Compound24
• Formula: C66 H86 N4 Ni2 O2
• Calculated formula: C66 H86 N4 Ni2 O2
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1[O](c2ccccc2)[Ni](=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[O]1c1ccccc1
• 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: 22.8854 ± 0.0018 Å
• b: 10.4415 ± 0.0009 Å
• c: 25.777 ± 0.002 Å
• α: 90°
• β: 108.919 ± 0.004°
• γ: 90°
• Cell volume: 5826.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No