Information card for entry 7152444

Structure parameters

• Formula: C14 H7 F5 N4 O
• Calculated formula: C14 H7 F5 N4 O
• SMILES: Fc1c(F)c(F)c(F)c(F)c1NC(=O)Nc1cccc2[nH]cnc12
• Title of publication: Benzimidazole-based anion receptors: tautomeric switching and selectivity.
• Authors of publication: Gale, Philip A.; Hiscock, Jennifer R.; Lalaoui, Noémie; Light, Mark E.; Wells, Neil J.; Wenzel, Marco
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5909 - 5915
• a: 16.627 ± 0.004 Å
• b: 8.9654 ± 0.0018 Å
• c: 17.878 ± 0.004 Å
• α: 90°
• β: 93.051 ± 0.004°
• γ: 90°
• Cell volume: 2661.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No