Information card for entry 4036242

Structure parameters

• Formula: C15 H7 B Cl4 F2 N2 O
• Calculated formula: C15 H7 B Cl4 F2 N2 O
• SMILES: Clc1n2c(cc1Cl)C(Oc1ccccc1)=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: 9.8021 ± 0.0004 Å
• b: 10.0817 ± 0.0004 Å
• c: 10.865 ± 0.0004 Å
• α: 95.24 ± 0.002°
• β: 112.368 ± 0.002°
• γ: 118.931 ± 0.002°
• Cell volume: 817.14 ± 0.06 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: 0.0408
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No