Information card for entry 1505903

Structure parameters

• Common name: deoxycholate anion receptor1
• Formula: C45 H60 Br2 Cl6 N4 O8
• Calculated formula: C45 H60 Br2 Cl6 N4 O8
• SMILES: [Br-].[Br-].O=C1O[C@@H]2[C@]3([C@H]([C@@H]4CC[C@@H]5C[C@H](OC(=O)C[n+]6cn(Cc7cccc(c7)Cn7c[n+](cc7)C1)cc6)CC[C@]5(C)[C@H]4C2)CC[C@@H]3[C@H](C)CCC(=O)OC)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O.O
• Title of publication: Novel bile acid-based cyclic bisimidazolium receptors for anion recognition.
• Authors of publication: Khatri, Vijay K.; Upreti, Shailesh; Pandey, Pramod S.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 1755 - 1758
• a: 13.409 ± 0.002 Å
• b: 13.645 ± 0.002 Å
• c: 14.854 ± 0.002 Å
• α: 90°
• β: 103.485 ± 0.002°
• γ: 90°
• Cell volume: 2642.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No