Information card for entry 7203090

Structure parameters

• Formula: C60 H111 N O12
• Calculated formula: C60 H89 N O12
• SMILES: C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)O)C)O)O)O.C1C[C@H](C[C@H]2C[C@H]([C@@H]3[C@@H]([C@@]12C)C[C@@H]([C@]1([C@H]3CC[C@@H]1[C@H](C)CCC(=O)[O-])C)O)O)O.CCCCCCCCCCCC[NH3+].O.O
• Title of publication: Cholic acid as host for long linear molecules: a series of co-crystals with n-alkylammonia
• Authors of publication: Tomašić, Vlasta; Štefanić, Zoran
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 1124
• a: 18.291 ± 0.007 Å
• b: 7.973 ± 0.003 Å
• c: 20.566 ± 0.007 Å
• α: 90°
• β: 95.049 ± 0.003°
• γ: 90°
• Cell volume: 2987.6 ± 1.9 ų
• Cell temperature: 293 ± 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 significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No