Information card for entry 7152085

Structure parameters

• Chemical name: 1-{4-[1-(pyridin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl} -3-[4-(trifluoromethyl)phenyl]urea
• Formula: C22 H17 F3 N6 O
• Calculated formula: C22 H17 F3 N6 O
• SMILES: C(=O)(Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)c1cn(Cc2ccccn2)nn1
• Title of publication: Pyridinium/urea-based anion receptor: methine formation in the presence of basic anions.
• Authors of publication: Bergamaschi, Greta; Boiocchi, Massimo; Monzani, Enrico; Amendola, Valeria
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 24
• Pages of publication: 8276 - 8283
• a: 8.751 ± 0.003 Å
• b: 10.6327 ± 0.0017 Å
• c: 21.676 ± 0.006 Å
• α: 90°
• β: 100.49 ± 0.03°
• γ: 90°
• Cell volume: 1983.2 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No