Information card for entry 4122614

Structure parameters

• Chemical name: Compound 24
• Formula: C41 H56 N2 Ni
• Calculated formula: C41 H56 N2 Ni
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]12([CH]3=[CH]1[C@H]1CC[C@@H]3C1)[CH]1=[CH]2[C@@H]2CC[C@H]1C2
• Title of publication: Linear-selective hydroarylation of unactivated terminal and internal olefins with trifluoromethyl-substituted arenes.
• Authors of publication: Bair, Joseph S.; Schramm, York; Sergeev, Alexey G.; Clot, Eric; Eisenstein, Odile; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 38
• Pages of publication: 13098 - 13101
• a: 12.8592 ± 0.0008 Å
• b: 16.5264 ± 0.001 Å
• c: 16.6726 ± 0.001 Å
• α: 90°
• β: 92.482 ± 0.003°
• γ: 90°
• Cell volume: 3539.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No