Information card for entry 4036236

Structure parameters

• Formula: C32 H19 B Cl2 F2 N2 O
• Calculated formula: C32 H19 B Cl2 F2 N2 O
• SMILES: Clc1c(n2c(c1)C(=c1[n](c(c(Cl)c1)C#Cc1ccccc1)[B]2(F)F)c1ccc(OC)cc1)C#Cc1ccccc1
• 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: 9.0674 ± 0.0016 Å
• b: 11.2143 ± 0.0017 Å
• c: 12.8518 ± 0.0019 Å
• α: 93.75 ± 0.004°
• β: 93.445 ± 0.004°
• γ: 91.71 ± 0.004°
• Cell volume: 1300.9 ± 0.4 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: 0.063
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No