Information card for entry 4022984

Structure parameters

• Common name: Imidazolium-pyridino cholaphane
• Chemical name: deoxycholic acid based imidazolium bromide salt
• Formula: C42 H57 Br2 N5 O10
• Calculated formula: C42 H57 Br2 N5 O10
• SMILES: [Br-].[Br-].C1C[C@H]2C[C@@H]3CC[C@H]4[C@H]([C@]13C)C[C@H]([C@@]1([C@@H]4CC[C@H]1[C@@H](C)CCC(=O)OC)C)OC(=O)Cn1c[n+](cc1)Cc1cccc(Cn3cc[n+](c3)CC(=O)O2)n1.O.O.O.O
• Title of publication: Bile Acid-Based Cyclic Bisbenzimidazolium Receptors for Anion Recognition: Highly Improved Receptors for Fluoride and Chloride Ions
• Authors of publication: Vijay K. Khatri; Mamta Chahar; K. Pavani; Pramod S. Pandey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 10224 - 10226
• a: 9.133 ± 0.015 Å
• b: 17.51 ± 0.03 Å
• c: 27.99 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4476 ± 13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1771
• Residual factor for significantly intense reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.2197
• Weighted residual factors for all reflections included in the refinement: 0.2748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No