Information card for entry 4135240

Structure parameters

• Formula: C50 H40 Br4 Cl4 F12 N8 Ni2
• Calculated formula: C50 H40 Br4 Cl4 F12 N8 Ni2
• Title of publication: Remote sp² C-H Carboxylation via Catalytic 1,4-Ni Migration with CO₂.
• Authors of publication: Börjesson, Marino; Janssen-Müller, Daniel; Sahoo, Basudev; Duan, Yaya; Wang, Xueqiang; Martin, Ruben
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 38
• Pages of publication: 16234 - 16239
• a: 13.8725 ± 0.0009 Å
• b: 12.4952 ± 0.0007 Å
• c: 15.8443 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2746.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No