Information card for entry 4086341

Structure parameters

• Common name: jonsc19
• Chemical name: Tp'Ni(pyridinate)(pyridone)
• Formula: C27.5 H30 B Cl F6 N8 Ni O2
• Calculated formula: C27.5 H30 B Cl F6 N8 Ni O2
• SMILES: [Ni]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(Oc1cc(cc[n]31)C(F)(F)F)[O]=c1[nH]ccc(c1)C(F)(F)F.C(Cl)Cl
• Title of publication: A Single Nickel Catalyst for the Acceptorless Dehydrogenation of Alcohols and Hydrogenation of Carbonyl Compounds
• Authors of publication: Chakraborty, Sumit; Piszel, Paige E.; Brennessel, William W.; Jones, William D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 21
• Pages of publication: 5203
• a: 14.0566 ± 0.0017 Å
• b: 14.3968 ± 0.0018 Å
• c: 16.366 ± 0.002 Å
• α: 75.264 ± 0.003°
• β: 84.636 ± 0.003°
• γ: 83.551 ± 0.003°
• Cell volume: 3175.5 ± 0.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No