Information card for entry 4030045

Structure parameters

• Formula: C33 H41 B F2 N2 O4 S Si2
• Calculated formula: C33 H41 B F2 N2 O4 S Si2
• SMILES: [Si](C#CC1=c2[n](c(c(c2CCC(=O)OC)C)c2sccc2)[B](F)(F)n2c1c(c(c2C#C[Si](C)(C)C)C)CCC(=O)OC)(C)(C)C
• 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: 10.6213 ± 0.0007 Å
• b: 13.0001 ± 0.0009 Å
• c: 13.2633 ± 0.0011 Å
• α: 72.589 ± 0.006°
• β: 79.89 ± 0.006°
• γ: 84.041 ± 0.006°
• Cell volume: 1717.8 ± 0.2 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2045
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No