Information card for entry 7106614

Structure parameters

• Formula: C14 H15 F5 N4
• Calculated formula: C14 H15 F5 N4
• Title of publication: Thiourea isosteres as anion receptors and transmembrane transporters
• Authors of publication: Marco Wenzel; Mark E. Light; Anthony P. Davis; Philip A. Gale
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7641
• a: 13.6862 ± 0.0009 Å
• b: 10.6669 ± 0.0007 Å
• c: 11.3955 ± 0.0007 Å
• α: 90°
• β: 109.57 ± 0.004°
• γ: 90°
• Cell volume: 1567.52 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0916
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No