Information card for entry 1542423

Structure parameters

• Formula: C18 H25 N3 Ni O4
• Calculated formula: C18 H25 N3 Ni O4
• SMILES: [Ni]123[N]4=C(C=C5N3C(=CC3=[N]2[C@H](CO3)C(C)C)CC5)OC[C@@H]4C(OO1)(C)C
• Title of publication: Electronic structure and reactivity of nickel(i) pincer complexes: their aerobic transformation to peroxo species and site selective C‒H oxygenation
• Authors of publication: Rettenmeier, Christoph A.; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3533
• a: 6.25709 ± 0.0001 Å
• b: 16.6261 ± 0.0003 Å
• c: 17.4692 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1817.34 ± 0.05 ų
• Cell temperature: 110 ± 1 K
• Ambient diffraction temperature: 110 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No