Information card for entry 4033724

Structure parameters

• Formula: C22 H18 B F N2 O
• Calculated formula: C22 H18 B F N2 O
• SMILES: F[B]1([n]2c(=C(c3ccc(OC)cc3)c3n1ccc3)ccc2)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: 8.6479 ± 0.001 Å
• b: 10.0827 ± 0.0012 Å
• c: 11.46 ± 0.0014 Å
• α: 70.946 ± 0.001°
• β: 77.107 ± 0.001°
• γ: 77.538 ± 0.001°
• Cell volume: 909.54 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No