Information card for entry 4030041

Structure parameters

• Formula: C35 H43 B F2 N2 O4 Si2
• Calculated formula: C35 H43 B F2 N2 O4 Si2
• SMILES: [Si](C#Cc1n2c(c(c1C)CCC(=O)OC)C(=c1[n](c(c(c1CCC(=O)OC)C)C#C[Si](C)(C)C)[B]2(F)F)c1ccccc1)(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: 10.824 ± 0.002 Å
• b: 12.553 ± 0.003 Å
• c: 14.516 ± 0.002 Å
• α: 106.924 ± 0.013°
• β: 109.773 ± 0.012°
• γ: 94.332 ± 0.012°
• Cell volume: 1742.2 ± 0.6 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 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: 0.1181
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No