Information card for entry 4030037

Structure parameters

• Formula: C25 H25 B Cl2 F2 N2 O4
• Calculated formula: C25 H25 B Cl2 F2 N2 O4
• SMILES: Clc1n2c(c(c1C)CCC(=O)OC)C(=c1[n](c(Cl)c(c1CCC(=O)OC)C)[B]2(F)F)c1ccccc1
• Title of publication: Functionalization of 3,5,8-Trichlorinated BODIPY Dyes.
• Authors of publication: Wang, Haijun; Fronczek, Frank R.; Vicente, M Graça H; Smith, Kevin M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 21
• Pages of publication: 10342
• a: 10.4141 ± 0.0003 Å
• b: 21.2135 ± 0.0005 Å
• c: 22.6166 ± 0.0006 Å
• α: 90°
• β: 97.897 ± 0.001°
• γ: 90°
• Cell volume: 4949.1 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No