Information card for entry 4515305

Structure parameters

• Formula: C45 H29 N5
• Calculated formula: C45 H29 N5
• SMILES: n1(c2c(c3c1cccc3)cccc2)c1c(n2c3c(c4c2cccc4)cccc3)c(c2nc(nc(n2)c2ccccc2)c2ccccc2)ccc1
• Title of publication: Dihedral Angle Control of Blue Thermally Activated Delayed Fluorescent Emitters through Donor Substitution Position for Efficient Reverse Intersystem Crossing.
• Authors of publication: Oh, Chan Seok; Pereira, Daniel de Sa; Han, Si Hyun; Park, Hee-Jun; Higginbotham, Heather F.; Monkman, Andrew P.; Lee, Jun Yeob
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 41
• Pages of publication: 35420 - 35429
• a: 16.5267 ± 0.0006 Å
• b: 10.5283 ± 0.0003 Å
• c: 18.7054 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3254.7 ± 0.18 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No