Information card for entry 1569084

Structure parameters

• Formula: C51 H82 O46.5
• Calculated formula: C51 H82 O46.5
• Title of publication: 17-β-Estradiol—β-Cyclodextrin Complex as Solid: Synthesis, Structural and Physicochemical Characterization
• Authors of publication: Mazurek, Anna Helena; Szeleszczuk, Łukasz; Bethanis, Kostas; Christoforides, Elias; Dudek, Marta Katarzyna; Zielińska-Pisklak, Monika; Pisklak, Dariusz Maciej
• Journal of publication: Molecules
• Year of publication: 2023
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 3747
• a: 19.1245 ± 0.0015 Å
• b: 24.418 ± 0.0018 Å
• c: 15.6004 ± 0.0011 Å
• α: 90°
• β: 109.5 ± 0.005°
• γ: 90°
• Cell volume: 6867.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.104
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2591
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No