Information card for entry 4030036

Structure parameters

• Formula: C23 H23 B Cl2 F2 N2 O4 S
• Calculated formula: C23 H23 B Cl2 F2 N2 O4 S
• 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: 11.9869 ± 0.0009 Å
• b: 9.9485 ± 0.0007 Å
• c: 20.9771 ± 0.0015 Å
• α: 90°
• β: 104.362 ± 0.005°
• γ: 90°
• Cell volume: 2423.4 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No