Information card for entry 1518297

Structure parameters

• Formula: C21 H14 B F2 N3
• Calculated formula: C21 H14 B F2 N3
• SMILES: F[B]1(F)[n]2c(=C(c3n1c1[nH]c4c(c1c3)cccc4)c1ccccc1)ccc2
• Title of publication: Regioselective Decarboxylative Direct C-H Arylation of Boron Dipyrromethenes (BODIPYs) at 2,6-Positions: A Facile Access to a Diversity-Oriented BODIPY Library.
• Authors of publication: Luo, Liang; Wu, Di; Li, Wei; Zhang, Shuai; Ma, Yuanhong; Yan, Su; You, Jingsong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 6080
• a: 6.3291 ± 0.0005 Å
• b: 11.9237 ± 0.0012 Å
• c: 12.5356 ± 0.0015 Å
• α: 64.953 ± 0.011°
• β: 82.314 ± 0.008°
• γ: 87.201 ± 0.007°
• Cell volume: 849.32 ± 0.17 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: 0.0933
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No