Information card for entry 1550297

Structure parameters

• Formula: C45 H37 B N2 S
• Calculated formula: C45 H37 B N2 S
• SMILES: B(c1ccccc1c1c(c2n3c(ccc2)c2ccccc2c13)c1sc2c(n1)cccc2)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• 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: 9.741 ± 0.004 Å
• b: 13.927 ± 0.005 Å
• c: 15.334 ± 0.006 Å
• α: 63.989 ± 0.011°
• β: 89.736 ± 0.013°
• γ: 69.795 ± 0.012°
• Cell volume: 1727.7 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No