Information card for entry 7103762

Structure parameters

• Common name: mono-[3-(2-imidazolylthio)]-altro-β-cyclodextrin
• Chemical name: cyclo[(1\ρightarrow4)-(3-dexoy-3-(2-imidazolylthio))- α-D-altropyranosyl-hexakis(1\ρightarrow4)-α-D-glucopyranosyl]
• Formula: C45 H103 N2 O49.5 S
• Calculated formula: C45 H72 N2 O49.5 S
• Title of publication: Crystal Structure od mono[3-(2-imidazolylthio)]-altro-β-cyclodextrin: Elliptical distortion of the cavity and unique 'Yin-Yang' stacking
• Authors of publication: Lindner, Hans J.; Yuan, De-Qi; Fukudome, Makoto; Fujita, Kahee; Lichtenthaler, Frieder W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 15.7589 ± 0.0008 Å
• b: 15.7589 ± 0.0008 Å
• c: 53.461 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13276.7 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No