Information card for entry 4033725

Structure parameters

• Formula: C28 H30 B F N2
• Calculated formula: C28 H30 B F N2
• SMILES: F[B]1([n]2c(=C(c3n1c(cc3C)C)c1c(cc(cc1C)C)C)c(cc2C)C)c1ccccc1
• Title of publication: Organotrifluoroborate Salts as Complexation Reagents for Synthesizing BODIPY Dyes Containing Both Fluoride and an Organo Substituent at the Boron Center.
• Authors of publication: Wang, Zhaoyun; Cheng, Cheng; Kang, Zhengxin; Miao, Wei; Liu, Qingyun; Wang, Hua; Hao, Erhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 5
• Pages of publication: 2732 - 2740
• a: 17.46 ± 0.04 Å
• b: 17.46 ± 0.04 Å
• c: 48.78 ± 0.1 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12878 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No