Information card for entry 7247875

Structure parameters

• Formula: C36 H22 B N S2
• Calculated formula: C36 H22 B N S2
• SMILES: S1c2cc(c3ccc(n4c5ccccc5c5ccccc45)cc3)cc3Sc4ccccc4B(c23)c2c1cccc2
• Title of publication: B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.
• Authors of publication: Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 3
• Pages of publication: 2395 - 2401
• a: 9.1668 ± 0.0003 Å
• b: 13.6407 ± 0.0005 Å
• c: 20.9359 ± 0.0007 Å
• α: 90°
• β: 90.621 ± 0.002°
• γ: 90°
• Cell volume: 2617.7 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No