Information card for entry 4135238

Structure parameters

• Formula: C21 H16 O2
• Calculated formula: C21 H16 O2
• 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: 9.3491 ± 0.0004 Å
• b: 9.3991 ± 0.0004 Å
• c: 18.1237 ± 0.0008 Å
• α: 90°
• β: 96.9317 ± 0.0012°
• γ: 90°
• Cell volume: 1580.95 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No