Information card for entry 7063423

Structure parameters

• Formula: C62 H62 B N3 S2
• Calculated formula: C62 H62 B N3 S2
• Title of publication: Constructing highly efficient multiple resonance fluorescence materials by inserting benzothiophene within B/N-skeletons
• Authors of publication: Zhao, He; Han, Wenkun; Xu, Jianan; Bi, Yan; Li, He; Yang, Tianyu; Ma, Xiaoyu; Su, Chunhui
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 36
• Pages of publication: 16119 - 16126
• a: 23.434 ± 0.002 Å
• b: 10.2746 ± 0.0009 Å
• c: 24.74 ± 0.003 Å
• α: 90°
• β: 102.216 ± 0.003°
• γ: 90°
• Cell volume: 5821.9 ± 1 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1855
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2505
• Weighted residual factors for all reflections included in the refinement: 0.3052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No