Information card for entry 4086340

Structure parameters

• Common name: jonsc23
• Chemical name: Tp'Ni(4-CF3-quinolinate)
• Formula: C26 H29 B Cl2 F3 N7 Ni O
• Calculated formula: C26 H29 B Cl2 F3 N7 Ni O
• SMILES: [Ni]123([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)Oc1[n]3c2c(c(c1)C(F)(F)F)cccc2.ClCCl
• 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: 13.7931 ± 0.001 Å
• b: 13.2431 ± 0.001 Å
• c: 8.5001 ± 0.0006 Å
• α: 90°
• β: 102.716 ± 0.0015°
• γ: 90°
• Cell volume: 1514.58 ± 0.19 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No