Information card for entry 4086338

Structure parameters

• Common name: jonsc07
• Chemical name: Tp'Ni(quinolinate)
• Formula: C24 H28 B N7 Ni O
• Calculated formula: C24 H28 B N7 Ni O
• SMILES: [Ni]123(Oc4[n]3c3ccccc3cc4)[n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C
• 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: 7.6213 ± 0.0016 Å
• b: 8.0769 ± 0.0017 Å
• c: 21.418 ± 0.005 Å
• α: 81.029 ± 0.004°
• β: 86.922 ± 0.004°
• γ: 65.085 ± 0.004°
• Cell volume: 1181 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No