Information card for entry 4032259

Structure parameters

• Formula: C30 H20 B Cl2 F2 N3 O2
• Calculated formula: C30 H20 B Cl2 F2 N3 O2
• SMILES: Clc1c(n2c(c1)C(=c1[n](c(c(Cl)c1)c1ccc(OC)cc1)[B]2(F)F)c1ccc(cc1)C#N)c1ccc(OC)cc1
• 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: 6.4378 ± 0.0003 Å
• b: 13.1056 ± 0.0007 Å
• c: 15.3828 ± 0.0008 Å
• α: 84.902 ± 0.002°
• β: 79.56 ± 0.002°
• γ: 84.62 ± 0.002°
• Cell volume: 1267.33 ± 0.11 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: 0.0524
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No