Information card for entry 4072094

Structure parameters

• Formula: C81 H68 Cl2 N2 Ni2 O2 P4
• Calculated formula: C81 H68 Cl2 N2 Ni2 O2 P4
• SMILES: [Ni]12(Cl)N(c3c([P]2(c2ccccc2)c2ccccc2)cccc3)[C@H](P(=[O]1)(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: 15.922 ± 0.002 Å
• b: 9.7547 ± 0.0016 Å
• c: 23.679 ± 0.003 Å
• α: 90°
• β: 107.689 ± 0.002°
• γ: 90°
• Cell volume: 3503.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No