Information card for entry 7110533

Structure parameters

• Common name: (beta-CD/coumarin) dodecahydrate
• Chemical name: (beta-CD/coumarin) dodecahydrate
• Formula: C55.5 H103 O50
• Calculated formula: C55.5 H47 O50
• Title of publication: Chemical insight from crystallographic disorder: structural studies of a supramolecular β-cyclodextrin/coumarin photochemical system
• Authors of publication: Brett, Tom J.; Alexander, Jennifer M.; Clark, Joanna L.; Ross, II, Charles R.; Harbison, Gerard S.; Stezowski, John J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 1999
• Journal issue: 14
• Pages of publication: 1275 - 1276
• a: 19.322 ± 0.002 Å
• b: 24.641 ± 0.003 Å
• c: 16.05 ± 0.002 Å
• α: 90°
• β: 108.759 ± 0.008°
• γ: 90°
• Cell volume: 7235.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1569
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No