Information card for entry 7111403

Structure parameters

• Common name: heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin trihydrate
• Chemical name: heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin trihydrate
• Formula: C63 H118 O38
• Calculated formula: C63 H106 O37.86
• Title of publication: New crystalline forms of permethylated ?-cyclodextrin
• Authors of publication: Caira, Mino R.; Bourne, Susan A.; Mhlongo, Welcome T.; Dean, Pamela M.
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 19
• Pages of publication: 2216 - 2217
• a: 16.2051 ± 0.0001 Å
• b: 16.287 ± 0.0001 Å
• c: 30.0989 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7944.08 ± 0.11 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.082
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No