Information card for entry 4121026

Structure parameters

• Common name: weixsb03
• Formula: C18 H24 I2 N2 Ni
• Calculated formula: C18 H24 I2 N2 Ni
• SMILES: c1[n]2c(cc(c1)C(C)(C)C)c1cc(cc[n]1[Ni]2(I)I)C(C)(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: 15.7624 ± 0.0019 Å
• b: 13.6449 ± 0.0016 Å
• c: 9.7734 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes