Information card for entry 4115482

Structure parameters

• Formula: C56 H97 O49.7
• Calculated formula: C56 H97 O49.7
• Title of publication: Pseudopolymorphism in Tetradeca-2,6-O-methyl-β-cyclodextrin: The Crystal Structures for Two New Hydrates Conformational Variability in the Alkylated β-Cyclodextrin Molecule
• Authors of publication: John J. Stezowski; William Parker; Sherri Hilgenkamp; Maria Gdaniec
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 3919 - 3926
• a: 13.976 ± 0.007 Å
• b: 20.763 ± 0.007 Å
• c: 28.807 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8359 ± 6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.133
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for all reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections: 1.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes