Information card for entry 7118277

Structure parameters

• Formula: C90 H187 O100
• Calculated formula: C90 H187 O100
• Title of publication: Discovery of a non classic host guest complexation mode in a β-cyclodextrin/propionic acid model.
• Authors of publication: Rutenberg, R.; Leitus, G.; Fallik, E.; Poverenov, E.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2565 - 2568
• a: 15.517 ± 0.003 Å
• b: 9.825 ± 0.002 Å
• c: 21.953 ± 0.004 Å
• α: 90°
• β: 90.05 ± 0.03°
• γ: 90°
• Cell volume: 3346.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No