Information card for entry 1529400

Structure parameters

• Formula: C55 H36 B F7 N2
• Calculated formula: C55 H36 B F7 N2
• SMILES: [B]1([n]2c(ccc2=C(c2n1c(cc2)C(C(c1ccccc1)c1ccccc1)c1ccccc1)c1c(c(c(c(c1F)F)F)F)F)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)(F)F
• 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: 13.1321 ± 0.0003 Å
• b: 10.7218 ± 0.0003 Å
• c: 30.2961 ± 0.0008 Å
• α: 90°
• β: 96.85 ± 0.001°
• γ: 90°
• Cell volume: 4235.23 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No