Information card for entry 7203089

Structure parameters

• Formula: C34 H65 N O6
• Calculated formula: C34 H65 N O6
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.[NH3+]CCCCCCCCCC.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: 14.5255 ± 0.0005 Å
• b: 7.921 ± 0.0003 Å
• c: 14.9241 ± 0.0005 Å
• α: 90°
• β: 98.607 ± 0.003°
• γ: 90°
• Cell volume: 1697.78 ± 0.1 ų
• Cell temperature: 0 K
• Ambient diffraction 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 all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54128 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No