Information card for entry 7151920

Structure parameters

• Formula: C87 H123 Cl3 O11 P2
• Calculated formula: C87 H123 Cl3 O11 P2
• SMILES: [P@]1(=O)(Oc2cc3O[P@](=O)(Oc4c5cc(c(c4)O)[C@H](c4c(O)cc6OCOc7cc(O1)c(cc7[C@@H](c6c4)CCCCCCCCCCC)[C@H](c2cc3[C@H]5CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)c1ccccc1)c1ccccc1.ClC(Cl)Cl.OC.[P@@]1(=O)(Oc2cc3O[P@@](=O)(Oc4c5cc(c(c4)O)[C@@H](c4c(O)cc6OCOc7cc(O1)c(cc7[C@H](c6c4)CCCCCCCCCCC)[C@@H](c2cc3[C@@H]5CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)c1ccccc1)c1ccccc1.ClC(Cl)Cl.OC
• Title of publication: Inherently chiral phosphonatocavitands as artificial chemo- and enantio-selective receptors of natural ammoniums.
• Authors of publication: Vachon, Jérôme; Harthong, Steven; Jeanneau, Erwann; Aronica, Christophe; Vanthuyne, Nicolas; Roussel, Christian; Dutasta, Jean-Pierre
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 14
• Pages of publication: 5086 - 5091
• a: 11.9557 ± 0.0004 Å
• b: 15.3805 ± 0.0004 Å
• c: 22.8398 ± 0.0006 Å
• α: 95.81 ± 0.002°
• β: 95.876 ± 0.002°
• γ: 90.902 ± 0.002°
• Cell volume: 4154.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections: 0.1992
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0423
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No