Information card for entry 4036076

Structure parameters

• Formula: C34 H25 N3 S
• Calculated formula: C34 H25 N3 S
• SMILES: S1c2c(N(c3ccc(c4nc5cccc6c5n4c4c(C6(C)C)cccc4)cc3)c3c1cccc3)cccc2
• 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: 15.0683 ± 0.0005 Å
• b: 7.4793 ± 0.0002 Å
• c: 21.6678 ± 0.0008 Å
• α: 90°
• β: 94.396 ± 0.001°
• γ: 90°
• Cell volume: 2434.78 ± 0.14 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: 0.0885
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No