Information card for entry 7152442

Structure parameters

• Formula: C18 H20 N6 O2
• Calculated formula: C18 H20 N6 O2
• 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: 7.2914 ± 0.0002 Å
• b: 13.7723 ± 0.0003 Å
• c: 17.2777 ± 0.0004 Å
• α: 90°
• β: 99.684 ± 0.002°
• γ: 90°
• Cell volume: 1710.29 ± 0.07 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: 0.0523
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No