Information card for entry 4118730

Structure parameters

• Formula: C28 H22 N2
• Calculated formula: C28 H22 N2
• SMILES: N(c1ccccc1C=C)c1c(cccc1)N1c2ccccc2C=Cc2ccccc12
• Title of publication: Correction to Synthesis of Heterocycles via Pd-Ligand Controlled Cyclization of 2-Chloro-N-(2-vinyl)aniline: Preparation of Carbazoles, Indoles, Dibenzazepines, and Acridines
• Authors of publication: Dmitry Tsvelikhovsky; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 16917 - 16917
• a: 9.4506 ± 0.0004 Å
• b: 10.3663 ± 0.0005 Å
• c: 20.9206 ± 0.001 Å
• α: 90°
• β: 100.168 ± 0.002°
• γ: 90°
• Cell volume: 2017.35 ± 0.16 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: 0.0373
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No