Information card for entry 4121025

Structure parameters

• Common name: weixsb02
• Formula: C27 H35 I N2 Ni
• Calculated formula: C27 H35 I N2 Ni
• SMILES: [Ni]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(I)c1ccccc1C(C)C
• Title of publication: Mechanism and Selectivity in Nickel-Catalyzed Cross-Electrophile Coupling of Aryl Halides with Alkyl Halides
• Authors of publication: Soumik Biswas; Daniel J. Weix
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 16192 - 16197
• a: 20.186 ± 0.002 Å
• b: 21.558 ± 0.002 Å
• c: 12.0133 ± 0.0012 Å
• α: 90°
• β: 99.687 ± 0.002°
• γ: 90°
• Cell volume: 5153.3 ± 0.9 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0621
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No