Information card for entry 4036753

Structure parameters

• Formula: C23 H18 B F2 N3 O
• Calculated formula: C23 H20 B F2 N3 O
• SMILES: [B]1(F)(F)n2c(c3c[nH]c4c3cccc4)c3ccccc3c2C=c2[n]1c(cc2C)C.O
• 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: 7.202 ± 0.0015 Å
• b: 11.602 ± 0.002 Å
• c: 12.935 ± 0.003 Å
• α: 69.074 ± 0.002°
• β: 76.029 ± 0.003°
• γ: 81.505 ± 0.003°
• Cell volume: 977.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No