Information card for entry 7053087

Structure parameters

• Formula: C18 H17 B Cl F2 N3
• Calculated formula: C18 H17 B Cl F2 N3
• SMILES: Clc1c(C2=c3[n](c(cc3C)C)[B](F)(F)n3c2c(cc3C)C)ccnc1
• 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: 7.3678 ± 0.0001 Å
• b: 22.1323 ± 0.0003 Å
• c: 10.9276 ± 0.0002 Å
• α: 90°
• β: 109.642 ± 0.002°
• γ: 90°
• Cell volume: 1678.24 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No