Information card for entry 4130980

Structure parameters

• Formula: C25 H24 N4 Ni O2
• Calculated formula: C25 H24 N4 Ni O2
• SMILES: c12cccc3C(=O)N(c4c(cccc4C)C)[Ni]([n]23)(N(C1=O)c1c(cccc1C)C)[N]#CC
• Title of publication: Tuning the Reactivity of Terminal Nickel(III)-Oxygen Adducts for C-H Bond Activation.
• Authors of publication: Pirovano, Paolo; Farquhar, Erik R.; Swart, Marcel; McDonald, Aidan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14362 - 14370
• a: 13.9373 ± 0.001 Å
• b: 11.6859 ± 0.0008 Å
• c: 14.2687 ± 0.0009 Å
• α: 90°
• β: 101.557 ± 0.0017°
• γ: 90°
• Cell volume: 2276.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.072
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No