Information card for entry 7152679

Structure parameters

• Formula: C72 H105 N9 O7
• Calculated formula: C72 H105 N9 O7
• SMILES: O=C(Nc1cccc2cc[nH]c12)Nc1cccc2cc([nH]c12)C(=O)N=C1N(C)c2ccccc2N1.[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O
• 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: 21.771 ± 0.011 Å
• b: 8.336 ± 0.004 Å
• c: 21.888 ± 0.011 Å
• α: 90°
• β: 119.815 ± 0.005°
• γ: 90°
• Cell volume: 3447 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No