Information card for entry 4515343

Structure parameters

• Formula: C31 H29 B N2
• Calculated formula: C31 H29 B N2
• SMILES: n12c(C(c3ccccc3)=c3[n](c(cc3C)C)[B]2(c2ccccc2)c2ccccc2)c(cc1C)C
• Title of publication: Anomalous Effect of Intramolecular Charge Transfer on the Light Emitting Properties of BODIPY.
• Authors of publication: Gao, Hongcheng; Gao, Yu; Wang, Cong; Hu, Dehua; Xie, Zengqi; Liu, Linlin; Yang, Bing; Ma, Yuguang
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 14956 - 14965
• a: 9.8827 ± 0.0012 Å
• b: 17.0042 ± 0.0016 Å
• c: 16.199 ± 0.003 Å
• α: 90°
• β: 116.91 ± 0.011°
• γ: 90°
• Cell volume: 2427.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0913
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No