Information card for entry 4036074

Structure parameters

• Formula: C35.64 H28.28 Cl3.28 N3
• Calculated formula: C35.639 H28.278 Cl3.278 N3
• SMILES: ClCCl.ClCCl.n1c2cccc3c2n(c2c(C3(C)C)cccc2)c1c1ccc(n2c3ccccc3c3ccccc23)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: 10.8715 ± 0.0008 Å
• b: 12.1969 ± 0.0009 Å
• c: 12.8986 ± 0.0009 Å
• α: 108.743 ± 0.002°
• β: 92.547 ± 0.002°
• γ: 106.776 ± 0.002°
• Cell volume: 1532.85 ± 0.19 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No