Information card for entry 4124567

Structure parameters

• Common name: YS-(IPr*OMe)Ni(C6H6)
• Chemical name: hartwig83
• Formula: C75 H62 N2 Ni O2
• Calculated formula: C75 H62 N2 Ni O2
• SMILES: C1(N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)OC)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)OC)C(c1ccccc1)c1ccccc1)=[Ni]12345[cH]6[cH]5[cH]4[cH]3[cH]2[cH]16
• Title of publication: Anti-Markovnikov Hydroheteroarylation of Unactivated Alkenes with Indoles, Pyrroles, Benzofurans, and Furans Catalyzed by a Nickel-N-Heterocyclic Carbene System.
• Authors of publication: Schramm, York; Takeuchi, Makoto; Semba, Kazuhiko; Nakao, Yoshiaki; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12215 - 12218
• a: 14.0558 ± 0.0004 Å
• b: 19.5015 ± 0.0005 Å
• c: 20.6016 ± 0.0006 Å
• α: 90°
• β: 94.322 ± 0.002°
• γ: 90°
• Cell volume: 5631 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1437
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No