Information card for entry 7152445

Structure parameters

• Formula: C17 H21 N6 O3.5
• Calculated formula: C17 H21 N6 O3.5
• SMILES: O.c1n(c2c(c(ccc2)NC(=O)Nc2cccc3n(cnc23)C)n1)C.O.O
• 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: 29.489 ± 0.005 Å
• b: 7.2109 ± 0.0011 Å
• c: 18.264 ± 0.003 Å
• α: 90°
• β: 119.114 ± 0.008°
• γ: 90°
• Cell volume: 3393 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No