Information card for entry 4125767

Structure parameters

• Formula: C62 H46 D2 N4 O2
• Calculated formula: C62 H46 D2 N4 O2
• Title of publication: Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling.
• Authors of publication: Deb, Arghya; Hazra, Avijit; Peng, Qian; Paton, Robert S.; Maiti, Debabrata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 763 - 775
• a: 7.411 ± 0.004 Å
• b: 9.27 ± 0.005 Å
• c: 33.243 ± 0.017 Å
• α: 90°
• β: 94.575 ± 0.007°
• γ: 90°
• Cell volume: 2277 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0845
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No