Information card for entry 4134055

Structure parameters

• Chemical name: 2-((5'-(tert-butyl)-4,4"-dimethoxy-[1,1':3',1"-terphenyl]-4'-yl)amino)naphthalene-1,4-dione
• Formula: C35 H32 Cl3 N O4
• Calculated formula: C35 H32 Cl3 N O4
• SMILES: ClC(Cl)Cl.O(c1ccc(c2cc(c(NC3=CC(=O)c4c(C3=O)cccc4)c(c3ccc(OC)cc3)c2)C(C)(C)C)cc1)C
• Title of publication: Catalytic Atroposelective Synthesis of N-Aryl Quinoid Compounds.
• Authors of publication: Vaidya, Sagar Dilip; Toenjes, Sean T.; Yamamoto, Nobuyuki; Maddox, Sean M.; Gustafson, Jeffrey L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 10.8613 ± 0.0018 Å
• b: 13.099 ± 0.002 Å
• c: 21.74 ± 0.004 Å
• α: 90°
• β: 99.381 ± 0.003°
• γ: 90°
• Cell volume: 3051.6 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No