Information card for entry 4072096

Structure parameters

• Formula: C52 H47 Cl N2 Ni P2
• Calculated formula: C52 H47 Cl N2 Ni P2
• SMILES: [Ni]12(Cl)N(c3c(P(=[N]1c1ccc(cc1)C)(c1ccccc1)c1ccccc1)cccc3)C(C[P]2(c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Synthesis and Characterization of Amido Pincer Complexes of Lithium and Nickel and Catalysis of the Nickel Complexes in the Kumada Cross-Coupling
• Authors of publication: Sun, Kai; Wang, Li; Wang, Zhong-Xia
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5649
• a: 15.2015 ± 0.0015 Å
• b: 18.635 ± 0.002 Å
• c: 16.855 ± 0.002 Å
• α: 90°
• β: 113.301 ± 0.002°
• γ: 90°
• Cell volume: 4385.3 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1387
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No