Information card for entry 1518298

Structure parameters

• Formula: C29 H18 B F7 N2 O2
• Calculated formula: C29 H18 B F7 N2 O2
• SMILES: F[B]1(F)[n]2c(=C(c3ccccc3)c3n1cc(c3)c1c(F)c(F)c(F)c(F)c1F)cc(c2)c1c(OC)cccc1OC
• 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: 10.1332 ± 0.0013 Å
• b: 10.6774 ± 0.0013 Å
• c: 13.4051 ± 0.0013 Å
• α: 113.01 ± 0.01°
• β: 92.431 ± 0.009°
• γ: 102.849 ± 0.01°
• Cell volume: 1288 ± 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: 0.1408
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No