Information card for entry 4127713

Structure parameters

• Formula: C24 H14 F4 N2 O3
• Calculated formula: C24 H14 F4 N2 O3
• SMILES: Fc1cc2C3[C@H]4[C@@H](C(c2cc1F)c1cc(F)c(F)cc31)C(=O)N(C4=O)c1c(=O)n(ccc1)C
• 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: 6.9299 ± 0.0003 Å
• b: 10.8187 ± 0.0004 Å
• c: 13.1005 ± 0.0005 Å
• α: 76.659 ± 0.001°
• β: 85.526 ± 0.001°
• γ: 82.454 ± 0.001°
• Cell volume: 946.24 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No