Information card for entry 4127718

Structure parameters

• Formula: C26 H11 F8 N O3
• Calculated formula: C26 H11 F8 N O3
• SMILES: Fc1c2C3[C@H]4[C@@H](C(c2c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c31)C(=O)N(C4=O)c1c2OCCc2ccc1
• Title of publication: Electrostatically Driven CO-π Aromatic Interactions.
• Authors of publication: Li, Ping; Vik, Erik C.; Maier, Josef M.; Karki, Ishwor; Strickland, Sharon M. S.; Umana, Jessica M.; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 32
• Pages of publication: 12513 - 12517
• a: 17.232 ± 0.002 Å
• b: 8.4715 ± 0.0011 Å
• c: 14.2645 ± 0.0017 Å
• α: 90°
• β: 93.467 ± 0.004°
• γ: 90°
• Cell volume: 2078.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No