Information card for entry 1565130

Structure parameters

• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: O1C(N=C(c2ccccc2)c2ccccc2)COCC1
• Title of publication: Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes
• Authors of publication: He, Weiying; Beattie, D. Dawson; Zhou, Hao; Bowes, Eric G.; Schafer, Laurel L.; Love, Jennifer; Kennepohl, Pierre
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 16.2558 ± 0.0013 Å
• b: 7.4638 ± 0.0006 Å
• c: 11.6496 ± 0.001 Å
• α: 90°
• β: 101.984 ± 0.002°
• γ: 90°
• Cell volume: 1382.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No