Information card for entry 7103850

Structure parameters

• Common name: bis(beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (monoclinic form)
• Chemical name: bis(beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (monoclinic form)
• Formula: C50 H92.4 O45.2
• Calculated formula: C50 H74 O44.779
• Title of publication: Crystallization of two forms of a cyclodextrin inclusion complex containing a common organic guest
• Authors of publication: Caira, Mino R; de Vries, Elise J C; Nassimbeni, Luigi R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• Journal issue: 16
• Pages of publication: 2058 - 2059
• a: 18.8632 ± 0.0004 Å
• b: 24.4542 ± 0.0005 Å
• c: 15.5942 ± 0.0005 Å
• α: 90°
• β: 110.668 ± 0.001°
• γ: 90°
• Cell volume: 6730.4 ± 0.3 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: 0.129
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2532
• Weighted residual factors for all reflections included in the refinement: 0.2854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7113579
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No