Information card for entry 7152678

Structure parameters

• Formula: C71 H101 N9 O6
• Calculated formula: C71 H101 N9 O6
• SMILES: O=C(Nc1nc2ccccc2[nH]1)c1[nH]c2c(c1)cccc2NC(=O)Nc1cccc2c1[nH]cc2.O=C([O-])c1ccccc1.[O-]C(=O)c1ccccc1.[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: 8.515 ± 0.005 Å
• b: 19.245 ± 0.01 Å
• c: 21.792 ± 0.012 Å
• α: 72.207 ± 0.019°
• β: 83.15 ± 0.03°
• γ: 80.58 ± 0.02°
• Cell volume: 3345 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0951
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No