Information card for entry 4036241

Structure parameters

• Formula: C9 H2 B Cl5 F2 N2
• Calculated formula: C9 H2 B Cl5 F2 N2
• SMILES: Clc1n2c(cc1Cl)C(Cl)=c1[n](c(Cl)c(Cl)c1)[B]2(F)F
• 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: 9.4931 ± 0.0004 Å
• b: 9.6953 ± 0.0004 Å
• c: 13.8865 ± 0.0006 Å
• α: 100.657 ± 0.003°
• β: 94.187 ± 0.002°
• γ: 94.041 ± 0.002°
• Cell volume: 1248.09 ± 0.09 ų
• Cell temperature: 160 ± 0.5 K
• Ambient diffraction temperature: 160 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No