Information card for entry 4515306

Structure parameters

• Formula: C52 H37 N5
• Calculated formula: C52 H37 N5
• SMILES: n1(c2c(c3nc(nc(n3)c3ccccc3)c3ccccc3)c(n3c4c(c5c3cccc5)cccc4)ccc2)c2c(c3c1cccc3)cccc2.c1(ccccc1)C
• 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: 11.1768 ± 0.0011 Å
• b: 12.6856 ± 0.0012 Å
• c: 15.1208 ± 0.0013 Å
• α: 84.883 ± 0.004°
• β: 69.738 ± 0.004°
• γ: 77.024 ± 0.004°
• Cell volume: 1959.7 ± 0.3 ų
• Cell temperature: 306 ± 2 K
• Ambient diffraction temperature: 306 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.186
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No