Information card for entry 4036755

Structure parameters

• Formula: C19 H16 B F2 N3
• Calculated formula: C19 H16 B F2 N3
• SMILES: [B]1(F)(F)n2c(c3ccccc3c2C=c2ccc(C)[n]12)c1ccc(C)[nH]1
• 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: 8.5259 ± 0.0013 Å
• b: 9.9712 ± 0.0016 Å
• c: 10.9526 ± 0.0017 Å
• α: 115.832 ± 0.002°
• β: 93.243 ± 0.002°
• γ: 103.522 ± 0.002°
• Cell volume: 801.4 ± 0.2 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: 0.0503
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No