Information card for entry 4032261

Structure parameters

• Formula: C45 H32 B Cl3 F2 N4 O3
• Calculated formula: C45 H32 B Cl3 F2 N4 O3
• SMILES: F[B]1(F)[n]2c(c(cc2=C(c2n1c(c(c2)c1ccc(cc1)C#N)c1ccc(OC)cc1)c1ccc(cc1)C#N)c1ccc(OC)cc1)c1ccc(OC)cc1.ClC(Cl)Cl
• 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: 10.3829 ± 0.0009 Å
• b: 14.3659 ± 0.0014 Å
• c: 15.0975 ± 0.0014 Å
• α: 75.674 ± 0.007°
• β: 89.346 ± 0.007°
• γ: 78.359 ± 0.007°
• Cell volume: 2135.3 ± 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: 0.1289
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.3218
• Weighted residual factors for all reflections included in the refinement: 0.3413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No