Information card for entry 7126079

Structure parameters

• Formula: C23 H19 F3 N2 Ni O2 S
• Calculated formula: C23 H19 F3 N2 Ni O2 S
• SMILES: [Ni]12(c3c(c4[n]1c1c5[n]2cccc5ccc1cc4)cc(cc3)C(C)(C)C)OS(C(F)(F)F)=O
• Title of publication: Selective metalation of phenol-type proligands for preparative organometallic chemistry.
• Authors of publication: Berkefeld, Andreas; Fröhlich, Markus; Kordan, Mike; Hörner, Gerald; Schubert, Hartmut
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 28
• Pages of publication: 3987 - 3990
• a: 6.9629 ± 0.0008 Å
• b: 27.163 ± 0.003 Å
• c: 11.1046 ± 0.0013 Å
• α: 90°
• β: 96.72 ± 0.007°
• γ: 90°
• Cell volume: 2085.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No