Information card for entry 7053086

Structure parameters

• Formula: C18 H16 B Cl2 F2 N3
• Calculated formula: C18 H16 B Cl2 F2 N3
• SMILES: Clc1c(C2=c3[n](c(cc3C)C)[B](F)(F)n3c(C)cc(C)c23)c(Cl)cnc1
• Title of publication: meso-Pyridyl BODIPYs with tunable chemical, optical and electrochemical properties
• Authors of publication: Bartelmess, Juergen; Weare, Walter W.; Latortue, Narah; Duong, Christina; Jones, Daniel S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 9
• Pages of publication: 2663
• a: 20.3327 ± 0.0003 Å
• b: 7.2956 ± 0.0001 Å
• c: 26.1828 ± 0.0005 Å
• α: 90°
• β: 114.731 ± 0.002°
• γ: 90°
• Cell volume: 3527.71 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No