Information card for entry 4033723

Structure parameters

• Formula: C28 H32 B N3 O
• Calculated formula: C28 H32 B N3 O
• SMILES: [B]1(c2ccccc2)([n]2cccc2=C(c2cccn12)c1c(cc(cc1C)C)C)OCCN(C)C
• 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: 8.677 ± 0.009 Å
• b: 12.884 ± 0.013 Å
• c: 12.904 ± 0.013 Å
• α: 107.923 ± 0.011°
• β: 101.469 ± 0.011°
• γ: 96.14 ± 0.012°
• Cell volume: 1323 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1199
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 3.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No