Information card for entry 7103849

Structure parameters

• Common name: bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form)
• Chemical name: bis(Beta-cyclodextrin) bis(4-hydroxybenzoic acid methyl ester) clathrate hydrate (triclinic form)
• Formula: C100 H212 O104
• Calculated formula: C100 H150 O101.8
• 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: 18.0187 ± 0.0003 Å
• b: 15.3431 ± 0.0004 Å
• c: 15.414 ± 0.0003 Å
• α: 103.464 ± 0.001°
• β: 113.122 ± 0.001°
• γ: 99.254 ± 0.001°
• Cell volume: 3656.7 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2582
• Weighted residual factors for all reflections included in the refinement: 0.2673
• 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: 7113578
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No