Information card for entry 1529401

Structure parameters

• Formula: C55 H41 B F2 N2
• Calculated formula: C55 H40.52 B F2 N2
• SMILES: F[B]1(F)[n]2c(ccc2=C(c2n1c(cc2)C(C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Unusual Intramolecular Hydrogen Transfer in 3,5-Di(triphenylethylenyl) BODIPY Synthesis and 1,2-Migratory Shift in Subsequent Scholl Type Reaction.
• Authors of publication: Chua, Ming Hui; Huang, Kuo-Wei; Xu, Jianwei; Wu, Jishan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4168 - 4171
• a: 21.491 ± 0.0004 Å
• b: 13.7296 ± 0.0003 Å
• c: 29.3488 ± 0.0006 Å
• α: 90°
• β: 106.144 ± 0.002°
• γ: 90°
• Cell volume: 8318.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No