Information card for entry 4038800

Structure parameters

• Formula: C56 H48 N4
• Calculated formula: C56 H48 N4
• Title of publication: Visible-Light-Accelerated Pd-Catalyzed Cascade Addition/Cyclization of Arylboronic Acids to γ- and β-Ketodinitriles for the Construction of 3-Cyanopyridines and 3-Cyanopyrrole Analogues.
• Authors of publication: Rakshit, Amitava; Kumar, Prashant; Alam, Tipu; Dhara, Hirendranath; Patel, Bhisma K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12482 - 12504
• a: 12.124 ± 0.0011 Å
• b: 21.984 ± 0.002 Å
• c: 16.7347 ± 0.0015 Å
• α: 90°
• β: 96.781 ± 0.01°
• γ: 90°
• Cell volume: 4429.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.2487
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No