Information card for entry 7063149

Structure parameters

• Formula: C39 H20 F10 N2
• Calculated formula: C39 H20 F10 N2
• SMILES: c12c3c4c5c6c1c1ccc6c(cc5n(c4cc(c3ccc2nc1)c1c(c(c(c(c1F)F)F)F)F)CCCCCC)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Perylene with peripherally fused pyrrole and pyridine: columnar packing, anti-Kasha dual emission and reactive oxygen species generation
• Authors of publication: Cao, Jing; Zhang, Wenhao; Ding, Yeda; Zhang, Xuejin; Zhang, Yuanyuan; Qiao, Dan; Biao, Shumin; Dong, Xuefei; Song, Jiayi; Dai, Gaole; Zhao, Ruiguo; Wang, Qing
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 20
• Pages of publication: 9014 - 9019
• a: 10.3159 ± 0.0005 Å
• b: 30.2698 ± 0.0011 Å
• c: 15.1352 ± 0.0006 Å
• α: 90°
• β: 103.948 ± 0.003°
• γ: 90°
• Cell volume: 4586.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No