Information card for entry 2105864

Structure parameters

• Common name: β-cyclodextrin DMF 12.5 hydrate
• Chemical name: cycloheptaamylose dimethylformamide 12.5-hydrate
• Formula: C45 H102 N O48.5
• Calculated formula: C45 H94 N O48.5
• Title of publication: β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing
• Authors of publication: Granero-García, Rubén; Fabbiani, Francesca P. A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: 586 - 594
• a: 15.5 ± 0.003 Å
• b: 9.794 ± 0.002 Å
• c: 21.689 ± 0.005 Å
• α: 90°
• β: 90.138 ± 0.003°
• γ: 90°
• Cell volume: 3292.5 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No