Information card for entry 1505904

Structure parameters

• Common name: deoxycholate anion receptor2
• Formula: C43 H60 Br2 N4 O7.5
• Calculated formula: C43 H60 Br2 N4 O7.5
• SMILES: O.C1c2ccc(cc2)Cn2c[n+](cc2)CC(=O)O[C@@H]2[C@]3([C@H]([C@@H]4CC[C@@H]5C[C@H](OC(=O)C[n+]6cn1cc6)CC[C@]5(C)[C@H]4C2)CC[C@@H]3[C@H](C)CCC(=O)OC)C.[Br-].[Br-].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: 27.172 ± 0.005 Å
• b: 8.5342 ± 0.0016 Å
• c: 23.688 ± 0.004 Å
• α: 90°
• β: 121.809 ± 0.003°
• γ: 90°
• Cell volume: 4668 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1259
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No