Information card for entry 4030034

Structure parameters

• Formula: C31 H29 B F2 N2 O4 S3
• Calculated formula: C31 H29 B F2 N2 O4 S3
• SMILES: F[B]1(F)[n]2c(c(c(c2=C(c2n1c(c(c2CCC(=O)OC)C)c1sccc1)c1sccc1)CCC(=O)OC)C)c1sccc1
• 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: 10.812 ± 0.0008 Å
• b: 6.0826 ± 0.0005 Å
• c: 43.264 ± 0.003 Å
• α: 90°
• β: 91.017 ± 0.004°
• γ: 90°
• Cell volume: 2844.8 ± 0.4 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: 0.1054
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.2233
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 2.99
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No