Information card for entry 4036245

Structure parameters

• Formula: C24.5 H15 B Cl2 F2 N2 S3
• Calculated formula: C24.5 H15 B Cl2 F2 N2 S3
• 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: 10.411 ± 0.003 Å
• b: 15.479 ± 0.004 Å
• c: 28.81 ± 0.008 Å
• α: 78.515 ± 0.01°
• β: 89.442 ± 0.01°
• γ: 89.434 ± 0.009°
• Cell volume: 4549 ± 2 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1696
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1977
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No