Information card for entry 4023895

Structure parameters

• Formula: C16 H14 F3 N3 O2
• Calculated formula: C16 H14 F3 N3 O2
• SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(NC(=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: 11.9903 ± 0.0012 Å
• b: 7.6035 ± 0.0008 Å
• c: 17.4995 ± 0.0018 Å
• α: 90°
• β: 105.585 ± 0.002°
• γ: 90°
• Cell volume: 1536.7 ± 0.3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No