Information card for entry 2202059

Structure parameters

• Chemical name: 6^I^,6^II^-dideoxy-6^I^-(p-methylbenzylthio)-6^II^-phenylthio-β-cyclodextrin tetradecahydrate
• Formula: C56 H110 O47 S2
• Calculated formula: C56 H110 O47 S2
• Title of publication: Guest differentiation in a 6^<b>I^</b>,6^<b>II^</b>-disubstituted β-cyclodextrin
• Authors of publication: Lichtenthaler, Frieder W.; Lindner, Hans J.; Fujita, Kahee; Yuan, De-Qi; Ren, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o408 - o411
• a: 14.4635 ± 0.0007 Å
• b: 17.337 ± 0.001 Å
• c: 29.388 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7369.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1782
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2159
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes