Information card for entry 4326333

Structure parameters

• Common name: jonsk40
• Chemical name: Ni(PONOP)Cl PPh4
• Formula: C45 H59 B Cl N Ni O2 P2
• Calculated formula: C45 H59 B Cl N Ni O2 P2
• SMILES: [Ni]12([P](Oc3[n]1c(O[P]2(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Reactivity of New Ni, Pd, and Pt 2,6-Bis(di-tert-butylphosphinito)pyridine Pincer Complexes
• Authors of publication: Sabuj Kundu; William W. Brennessel; William D. Jones
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9443 - 9453
• a: 16.3616 ± 0.001 Å
• b: 13.9083 ± 0.0008 Å
• c: 20.3935 ± 0.0013 Å
• α: 90°
• β: 112.401 ± 0.001°
• γ: 90°
• Cell volume: 4290.6 ± 0.5 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No