Information card for entry 1542422

Structure parameters

• Formula: C18 H25 N3 Ni O3
• Calculated formula: C18 H25 N3 Ni O3
• SMILES: [Ni]123[N]4=C(C=C5N3C(=CC3=[N]2[C@H](CO3)C(C)C)CC5)OC[C@@H]4C(O1)(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: 11.854 ± 0.006 Å
• b: 6.07 ± 0.003 Å
• c: 12.641 ± 0.006 Å
• α: 90°
• β: 104.097 ± 0.006°
• γ: 90°
• Cell volume: 882.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No