Information card for entry 4036077

Structure parameters

• Formula: C34 H25 N3 O
• Calculated formula: C34 H25 N3 O
• SMILES: O1c2ccccc2N(c2ccc(c3nc4cccc5c4n3c3c(C5(C)C)cccc3)cc2)c2ccccc12
• 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: 15.4397 ± 0.0007 Å
• b: 9.2509 ± 0.0005 Å
• c: 17.4181 ± 0.0007 Å
• α: 90°
• β: 99.141 ± 0.003°
• γ: 90°
• Cell volume: 2456.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0545
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No