Information card for entry 7118174

Structure parameters

• Formula: C21.5 H31 F N3 Ni O2.5
• Calculated formula: C21.5 H31 F N3 Ni O2.5
• SMILES: [Ni]12([N]3=C(C=C4N2C(=CC2=[N]1[C@H](CO2)C(C)C)CC4)OC[C@@H]3C(C)C)F.c1(ccccc1)C.O
• Title of publication: Catalytic C-F bond activation of geminal difluorocyclopropanes by nickel(I) complexes via a radical mechanism
• Authors of publication: Jan Wenz; Christoph A. Rettenmeier; Hubert Wadepohl; Lutz H. Gade
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 202
• a: 10.777 ± 0.008 Å
• b: 10.97 ± 0.008 Å
• c: 36.58 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4325 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No