Information card for entry 4126762

Structure parameters

• Common name: Compound18
• Chemical name: Compound18
• Formula: C39 H46 N2 Ni O
• Calculated formula: C39 H46 N2 Ni O
• SMILES: C1(N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1Oc2c(c3c1cccc3)cccc2
• 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: 12.06 ± 0.003 Å
• b: 16.3 ± 0.005 Å
• c: 34.014 ± 0.009 Å
• α: 90°
• β: 94.684 ± 0.006°
• γ: 90°
• Cell volume: 6664 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No