Information card for entry 4036243

Structure parameters

• Formula: C44 H37 B F2 N2 O5
• Calculated formula: C44 H37 B F2 N2 O5
• SMILES: F[B]1(F)[n]2c(c(cc2=C(c2n1c(c(c2)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Stepwise Polychlorination of 8-Chloro-BODIPY and Regioselective Functionalization of 2,3,5,6,8-Pentachloro-BODIPY.
• Authors of publication: Zhao, Ning; Xuan, Sunting; Fronczek, Frank R.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8377 - 8383
• a: 24.743 ± 0.002 Å
• b: 16.398 ± 0.002 Å
• c: 18.7139 ± 0.0019 Å
• α: 90°
• β: 109.248 ± 0.008°
• γ: 90°
• Cell volume: 7168.5 ± 1.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No