Information card for entry 1576312

Structure parameters

• Formula: C77 H76 B N2 O2.5 S
• Calculated formula: C72 H61 B N2 S
• Title of publication: Orthogonal Di-Spiro Skeleton Engineering on Suppressing π-π Stacking and Spectral Broadening for High-Performance Narrowband Electroluminescence
• Authors of publication: Li, Hao-Ze; Yang, Yu-Tao; Zhao, Yi-Cheng; Xie, Feng-Ming; Tang, Jianxin; Li, Yanqing
• Journal of publication: Materials Horizons
• Year of publication: 2025
• a: 12.865 ± 0.003 Å
• b: 14.573 ± 0.003 Å
• c: 18.248 ± 0.004 Å
• α: 88.548 ± 0.015°
• β: 72.501 ± 0.013°
• γ: 71.849 ± 0.013°
• Cell volume: 3091.7 ± 1.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.257
• 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