Information card for entry 7061948

Structure parameters

• Formula: C41 H26 B Cl F2 N2 O2
• Calculated formula: C41 H26 B Cl F2 N2 O2
• SMILES: Clc1ccc(C2=c3[n](c(cc3C(=O)c3ccccc3)c3ccccc3)[B](F)(F)n3c2c(cc3c2ccccc2)C(=O)c2ccccc2)cc1
• Title of publication: Synthesis and photophysical properties of 1,7-aroyl BODIPYs: an experimental and theoretical study
• Authors of publication: Efimov, Ilya V.; Miftyakhova, Almira R.; Matveeva, Maria D.; Zhilyaev, Dmitry I.; Czulkin, Paweł.; Janasik, Patryk; Talarico, Giovanni; Voskressensky, Leonid G.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 19291 - 19300
• a: 11.3147 ± 0.0009 Å
• b: 11.5393 ± 0.0008 Å
• c: 13.8464 ± 0.0009 Å
• α: 96.626 ± 0.005°
• β: 113.842 ± 0.007°
• γ: 92.648 ± 0.006°
• Cell volume: 1633.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.1556
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.2395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No