Information card for entry 4036749

Structure parameters

• Formula: C20 H18 B F2 N3
• Calculated formula: C20 H18 B F2 N3
• SMILES: [B]1(F)(F)[n]2c(cc(c2=Cc2c3ccccc3c(c3cccn3C)n12)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: 7.6921 ± 0.0008 Å
• b: 11.1753 ± 0.0019 Å
• c: 11.9129 ± 0.0012 Å
• α: 109.312 ± 0.001°
• β: 108.557 ± 0.001°
• γ: 100.366 ± 0.002°
• Cell volume: 868.39 ± 0.19 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: 0.0587
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No