Information card for entry 4036750

Structure parameters

• Formula: C22 H22 B F2 N3
• Calculated formula: C22 H22 B F2 N3
• SMILES: [B]1(F)(F)n2c(c3ccc[nH]3)c3ccccc3c2C(=c2c(c(c(C)[n]12)CC)C)C
• Title of publication: Red to Near-Infrared Isoindole BODIPY Fluorophores: Synthesis, Crystal Structures, and Spectroscopic and Electrochemical Properties.
• Authors of publication: Yu, Changjiang; Wu, Qinghua; Wang, Jun; Wei, Yun; Hao, Erhong; Jiao, Lijuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3761 - 3770
• a: 13.041 ± 0.002 Å
• b: 20.065 ± 0.004 Å
• c: 7.4322 ± 0.0013 Å
• α: 90°
• β: 105.281 ± 0.002°
• γ: 90°
• Cell volume: 1876 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No