Information card for entry 4032257

Structure parameters

• Formula: C23 H13 B Cl4 F2 N2 O2
• Calculated formula: C23 H13 B Cl4 F2 N2 O2
• Title of publication: Synthesis and Spectroscopic Investigation of a Series of Push-Pull Boron Dipyrromethenes (BODIPYs).
• Authors of publication: Xuan, Sunting; Zhao, Ning; Ke, Xiangyi; Zhou, Zehua; Fronczek, Frank R.; Kadish, Karl M.; Smith, Kevin M.; Vicente, M Graça H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2545 - 2557
• a: 13.7912 ± 0.0004 Å
• b: 10.6546 ± 0.0004 Å
• c: 15.2354 ± 0.0006 Å
• α: 90°
• β: 99.863 ± 0.002°
• γ: 90°
• Cell volume: 2205.6 ± 0.14 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: 0.0614
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No