Information card for entry 7052936

Structure parameters

• Common name: heptakis(2,6-di-O-methyl)-beta-cyclodextrin.6,7,8,9,10,10 - hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepin 3-oxide
• Chemical name: heptakis(2,6-di-O-methyl)-beta-cyclodextrin.6,7,8,9,10,10 -hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3- benzodioxathiepin 3-oxide
• Formula: C65 H106.08 Cl6 O39.04 S
• Calculated formula: C65 H103 Cl6 O39.045 S
• Title of publication: A solid-state study of the inclusion of endosulfan in native and derivatised cyclodextrins using X-ray diffraction and thermoanalytical methods
• Authors of publication: Cruickshank, Dyanne L.; Bourne, Susan A.; Caira, Mino R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 10
• Pages of publication: 2007
• a: 26.907 ± 0.004 Å
• b: 29.784 ± 0.004 Å
• c: 20.352 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16310 ± 4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.185
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2548
• Weighted residual factors for all reflections included in the refinement: 0.3065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No