Information card for entry 2105073

Structure parameters

• Formula: C50 H102 O46 S2
• Calculated formula: C50 O46 S2
• SMILES: O1[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]2[C@@H]([C@H]([C@H]1[C@H](O2)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O.S1S[C@@H](CC1)CCCCC(=O)O.O.O.O.O.O.O.O.O.O
• Title of publication: Structure of the inclusion complex of β-cyclodextrin with lipoic acid from laboratory powder diffraction data
• Authors of publication: Rácz, Csaba-Pal; Borodi, Gheorghe; Pop, Mihaela Maria; Kacso, Irina; Sánta, Szabolcs; Tomoaia-Cotisel, Maria
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: 164 - 170
• a: 18.8929 Å
• b: 24.4634 Å
• c: 15.7376 Å
• α: 90°
• β: 110.52°
• γ: 90°
• Cell volume: 6812.18 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• RFsqd: 0.12487
• Goodness-of-fit parameter for all reflections: 5.53
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes