Information card for entry 1563272

Structure parameters

• Formula: C87 H94 B N5
• Calculated formula: C87 H94 B N5
• Title of publication: Molecular Design of Thermally Activated Delayed Fluorescent Emitters for Narrowband Orange−Red OLEDs: Boosted by a Cyano-Functionalization Strategy
• Authors of publication: Liu, Yang; Xiao, Xin; You, Ran; Bin, Zhengyang; You, Jingsong
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 18.299 ± 0.003 Å
• b: 29.627 ± 0.005 Å
• c: 14.364 ± 0.003 Å
• α: 90°
• β: 104.263 ± 0.01°
• γ: 90°
• Cell volume: 7547 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1416
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2561
• Weighted residual factors for all reflections included in the refinement: 0.3044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No