Information card for entry 7151919

Structure parameters

• Formula: C96 H124 O10 P4 S2
• Calculated formula: C96 H124 O10 P4 S2
• SMILES: P1(Oc2c3cc4c(c2)OP(=O)(Oc2cc5OP(=O)(Oc6cc7OP(Oc8c(cc([C@H]3CCCCCCCCCCC)c(c8)O1)[C@@H](c7cc6[C@@H](c5cc2[C@@H]4CCCCCCCCCCC)CCCCCCCCCCC)CCCCCCCCCCC)(c1ccccc1)=S)c1ccccc1)c1ccccc1)(c1ccccc1)=S
• 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: 14.338 ± 0.001 Å
• b: 34.567 ± 0.003 Å
• c: 18.529 ± 0.002 Å
• α: 90°
• β: 106.02 ± 0.01°
• γ: 90°
• Cell volume: 8826.7 ± 1.4 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.1591
• Residual factor for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections: 0.295
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No