Information card for entry 4030035

Structure parameters

• Formula: C34 H47 B F2 N2 O4 Si3
• Calculated formula: C34 H47 B F2 N2 O4 Si3
• 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)C#C[Si](C)(C)C)(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: 10.7198 ± 0.0002 Å
• b: 12.8475 ± 0.0003 Å
• c: 14.5759 ± 0.0004 Å
• α: 88.5036 ± 0.0011°
• β: 76.5121 ± 0.001°
• γ: 74.3733 ± 0.0011°
• Cell volume: 1878.47 ± 0.08 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: 0.0657
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No