Information card for entry 1550303

Structure parameters

• Formula: C41 H35 B N2 S
• Calculated formula: C41 H35 B N2 S
• SMILES: [B]1(c2ccccc2c2c(c3[n]1ccs3)c1n3c(c4c1cccc4)cccc23)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: The Opposite and Amplifying Effect of B-N Coordination on Photophysical Properties of Regioisomers with an Unsymmetrical Backbone
• Authors of publication: Zeng, Chao; Yuan, Kang; Wang, Nan; Peng, Tai; Wu, Gang; Wang, Suning
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.384 ± 0.003 Å
• b: 12.918 ± 0.003 Å
• c: 22.321 ± 0.007 Å
• α: 90°
• β: 125.5 ± 0.02°
• γ: 90°
• Cell volume: 3141.8 ± 1.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0922
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No