Information card for entry 7118172

Structure parameters

• Formula: C18 H26 N3 Ni O2
• Calculated formula: C18 H26 N3 Ni O2
• SMILES: [Ni]12[N]3[C@H](COC=3C=c3n1c(=CC1=[N]2[C@H](CO1)C(C)C)cc3)C(C)C
• 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: 5.79 ± 0.003 Å
• b: 10.095 ± 0.005 Å
• c: 29.897 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.039
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No