Information card for entry 4036075

Structure parameters

• Formula: C37 H31 N3
• Calculated formula: C37 H31 N3
• SMILES: n1c2cccc3c2n(c2c(C3(C)C)cccc2)c1c1ccc(N2c3ccccc3C(c3ccccc23)(C)C)cc1
• Title of publication: Donor–Acceptor Materials Exhibiting Thermally Activated Delayed Fluorescence Using a Planarized N-Phenylbenzimidazole Acceptor
• Authors of publication: Sauvé, Ethan R.; Paeng, Jaesuk; Yamaguchi, Shigehiro; Hudson, Zachary M.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2019
• a: 16.6654 ± 0.0014 Å
• b: 9.3763 ± 0.0008 Å
• c: 17.4986 ± 0.0014 Å
• α: 90°
• β: 91.473 ± 0.005°
• γ: 90°
• Cell volume: 2733.4 ± 0.4 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: 0.1099
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No