Information card for entry 7213187

Structure parameters

• Common name: beta-CD/7OH-4ME-coumarin photolyzed
• Formula: C104 H200 O98
• Calculated formula: C104 H112 O98.5
• Title of publication: Chemical insight from crystallographic disorder-structural studies of supramolecular photochemical systems. Part 3. The β-cyclodextrin‒7-hydroxy-4-methylcoumarin inclusion complex: direct observation of photodimerization by X-ray crystallography
• Authors of publication: Brett, Tom J.; Alexander, Jennifer M.; Stezowski, John J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 1105
• a: 18.133 ± 0.004 Å
• b: 15.479 ± 0.003 Å
• c: 15.401 ± 0.003 Å
• α: 102.9 ± 0.03°
• β: 113.35 ± 0.03°
• γ: 99.53 ± 0.03°
• Cell volume: 3709.4 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No