Information card for entry 4023897

Structure parameters

• Formula: C16 H14 F3 N3 O2
• Calculated formula: C16 H14 F3 N3 O2
• SMILES: FC(F)(F)c1ccc(NC(=O)Nc2ccccc2NC(=O)C)cc1
• Title of publication: The Recognition and Sensing of Anions through "Positive Allosteric Effects" Using Simple Urea‒Amide Receptors
• Authors of publication: Cidália M. G. dos Santo; Thomas McCabe; Graeme W. Watson; Paul E. Kruger; Thorfinnur Gunnlaugsson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9235 - 9244
• a: 11.322 ± 0.017 Å
• b: 15.8 ± 0.02 Å
• c: 8.821 ± 0.012 Å
• α: 90°
• β: 96.43 ± 0.03°
• γ: 90°
• Cell volume: 1568 ± 4 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2287
• Weighted residual factors for all reflections included in the refinement: 0.2554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No