Information card for entry 1542426

Structure parameters

• Formula: C25 H23 N3 Ni O4
• Calculated formula: C25 H23 N3 Ni O4
• SMILES: [Ni]12([N]3=C(C=C4N1C(=CC1=[N]2[C@@H](CO1)c1ccccc1)CC4)OC[C@H]3c1ccccc1)OC=O
• 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: 10.1489 ± 0.00006 Å
• b: 12.0802 ± 0.00007 Å
• c: 17.62895 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2161.32 ± 0.02 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 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: 0.0208
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No