Information card for entry 4036752

Structure parameters

• Formula: C20 H18 B F2 N3
• Calculated formula: C20 H18 B F2 N3
• SMILES: [B]1(F)(F)n2c(c3ccc(C)[nH]3)c3ccccc3c2C=c2c(cc(C)[n]12)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: 8.767 ± 0.003 Å
• b: 10.13 ± 0.004 Å
• c: 10.958 ± 0.004 Å
• α: 113.466 ± 0.004°
• β: 90.443 ± 0.004°
• γ: 102.176 ± 0.004°
• Cell volume: 868 ± 0.6 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: 0.069
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No