Information card for entry 7130830

Structure parameters

• Formula: C38 H15 F14 N2 O5 P
• Calculated formula: C38 H15 F14 N2 O5 P
• SMILES: P1(=O)(c2c3c4c1cc1c5c(C(=O)N(C1=O)CC(F)(F)C(F)(F)C(F)(F)F)ccc(c1c3c3c(c2)C(=O)N(C(=O)c3cc1)CC(F)(F)C(F)(F)C(F)(F)F)c45)c1ccccc1
• Title of publication: One-pot heteroannulation toward phosphaperylene diimides with high luminescence and out-of-plane anisotropy
• Authors of publication: Ma, Zetong; Liu, Yujian; Wang, Z.-H.; Jiang, Wei
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 17.4624 ± 0.0004 Å
• b: 9.9083 ± 0.0001 Å
• c: 19.954 ± 0.0003 Å
• α: 90°
• β: 106.936 ± 0.002°
• γ: 90°
• Cell volume: 3302.76 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No