Information card for entry 4036239

Structure parameters

• Formula: C30 H23 B Cl2 F2 N2 O3
• Calculated formula: C30 H23 B Cl2 F2 N2 O3
• SMILES: Clc1c(n2c(c1)C(=c1[n](c(c(Cl)c1)c1ccc(OC)cc1)[B]2(F)F)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: 13.191 ± 0.002 Å
• b: 17.593 ± 0.003 Å
• c: 22.536 ± 0.005 Å
• α: 90°
• β: 94.028 ± 0.012°
• γ: 90°
• Cell volume: 5217 ± 1.7 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No