Information card for entry 7152680

Structure parameters

• Formula: C58 H93 N9 O6 S
• Calculated formula: C58 H93 N9 O6 S
• SMILES: S(=O)(=O)([O-])[O-].N1(c2ccccc2NC1=NC(=O)c1[nH]c2c(c1)cccc2NC(=O)Nc1cccc2cc[nH]c12)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Benzimidazole-based anion receptors exhibiting selectivity for lactate over pyruvate.
• Authors of publication: Hiscock, Jennifer R.; Gale, Philip A.; Lalaoui, Noémie; Light, Mark E.; Wells, Neil J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 7780 - 7788
• a: 18.588 ± 0.008 Å
• b: 13.759 ± 0.006 Å
• c: 23.034 ± 0.01 Å
• α: 90°
• β: 96.793 ± 0.006°
• γ: 90°
• Cell volume: 5850 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1849
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.264
• Weighted residual factors for all reflections included in the refinement: 0.3135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No