Information card for entry 7201023

Structure parameters

• Chemical name: (6-ammoniohexyl)ammonium bislithocholate
• Formula: C54 H96 N2 O6
• Calculated formula: C54 H96 N2 O6
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)CC1)CC[C@@H]2[C@@H](CCC(=O)[O-])C)C.[C@@H]12[C@@]3([C@@H](C[C@@H](CC3)O)CC[C@H]1[C@H]1[C@@]([C@@H]([C@@H](CCC(=O)[O-])C)CC1)(CC2)C)C.[NH3+]CCCCCC[NH3+]
• Title of publication: Structure and properties of two component hydrogels comprising lithocholic acid and organic amines
• Authors of publication: Pal, Asish; Basit, Hajra; Sen, Saikat; Aswal, Vinod K.; Bhattacharya, Santanu
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 4325
• a: 19.292 ± 0.008 Å
• b: 7.694 ± 0.003 Å
• c: 19.957 ± 0.008 Å
• α: 90°
• β: 117.454 ± 0.007°
• γ: 90°
• Cell volume: 2628.7 ± 1.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No