Information card for entry 7213184

Structure parameters

• Common name: beta-CD/4,7-dimethylcoumarin heptadecahydrate
• Formula: C53 H114 O54
• Calculated formula: C53 H59 O54
• Title of publication: Chemical insight from crystallographic disorder-structural studies of supramolecular photochemical systems. Part 2. The β-cyclodextrin‒4,7-dimethylcoumarin inclusion complex: a new β-cyclodextrin dimer packing type, unanticipated photoproduct formation, and an examination of guest influence on β-CD dimer packing
• 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: 1095
• a: 19.513 ± 0.004 Å
• b: 24.024 ± 0.005 Å
• c: 16.414 ± 0.003 Å
• α: 90°
• β: 104.49 ± 0.03°
• γ: 90°
• Cell volume: 7450 ± 3 ų
• Cell temperature: 13 ± 2 K
• Ambient diffraction temperature: 13 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No