Information card for entry 4115481

Structure parameters

• Formula: C56 H98 O36.078
• Calculated formula: C56 H98 O36.079
• 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: 13.328 ± 0.0013 Å
• b: 17.41 ± 0.0017 Å
• c: 29.76 ± 0.003 Å
• α: 90 ± 0.009°
• β: 90 ± 0.009°
• γ: 90 ± 0.009°
• Cell volume: 6905.5 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 293 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: 0.117
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for all reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections: 1.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.29
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes