Information card for entry 7110966

Structure parameters

• Common name: beta-CD/valerophenone unidecahydrate
• Formula: C53 H106 O47
• Calculated formula: C53 H63 O46.861
• Title of publication: Structural studies of supramolecular β-cyclodextrin complexes with butyrophenone and valerophenone: an explanation for photochemical reaction modification
• Authors of publication: Brett, Tom J.; Stezowski, John J.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 10
• Pages of publication: 857
• a: 19.339 ± 0.002 Å
• b: 25.581 ± 0.001 Å
• c: 16.01 ± 0.002 Å
• α: 90°
• β: 109.08 ± 0.007°
• γ: 90°
• Cell volume: 7485.2 ± 1.3 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: 0.1426
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2504
• Weighted residual factors for all reflections included in the refinement: 0.2986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No