Information card for entry 1556551

Structure parameters

• Formula: C41 H39 I Ni P3
• Calculated formula: C41 H39 I Ni P3
• SMILES: I[Ni]12[P](CC(C[P]2(c2ccccc2)c2ccccc2)(C[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Mechanistic Implications for the Ni(I)-Catalyzed Kumada Cross-Coupling Reaction
• Authors of publication: Iffland, L.; Petuker, A.; Van Gastel, M.; Apfel, U.-P.
• Journal of publication: Inorganics
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 78
• a: 20.526 ± 0.0016 Å
• b: 10.367 ± 0.0006 Å
• c: 17.0858 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3635.7 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2132
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1646
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No