Information card for entry 4036748

Structure parameters

• Formula: C17 H12 B F2 N3
• Calculated formula: C17 H12 B F2 N3
• SMILES: [B]1(F)(F)n2c(c3[nH]ccc3)c3ccccc3c2C=c2[n]1ccc2
• 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: 34.888 ± 0.004 Å
• b: 4.8922 ± 0.0005 Å
• c: 17.4916 ± 0.0017 Å
• α: 90°
• β: 110.613 ± 0.001°
• γ: 90°
• Cell volume: 2794.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No