Information card for entry 1550304

Structure parameters

• Formula: C43 H38 B N2
• Calculated formula: C43 H37 B N2
• SMILES: B(c1ccc(cc1)c1c2n3c(c4c2cccc4)cccc3c1c1ncccc1)(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: 8.1887 ± 0.0014 Å
• b: 13.353 ± 0.002 Å
• c: 15.493 ± 0.002 Å
• α: 81.008 ± 0.006°
• β: 83.598 ± 0.006°
• γ: 78.061 ± 0.006°
• Cell volume: 1631.5 ± 0.4 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2006
• Residual factor for significantly intense reflections: 0.1223
• Weighted residual factors for significantly intense reflections: 0.2965
• Weighted residual factors for all reflections included in the refinement: 0.3284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No