Information card for entry 4032255

Structure parameters

• Formula: C27 H17 B Cl2 F2 N2
• Calculated formula: C27 H17 B Cl2 F2 N2
• SMILES: Clc1c(n2c(c1)C(=c1[n](c(c(Cl)c1)c1ccccc1)[B]2(F)F)c1ccccc1)c1ccccc1
• 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: 15.5375 ± 0.001 Å
• b: 6.0426 ± 0.0004 Å
• c: 23.7983 ± 0.0016 Å
• α: 90°
• β: 93.08 ± 0.003°
• γ: 90°
• Cell volume: 2231.1 ± 0.3 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1091
• 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