Information card for entry 4505527

Structure parameters

• Formula: C46 H104 N2 O47
• Calculated formula: C46 H102 N2 O47
• Title of publication: Molecular Binding and Assembly Behavior of β-Cyclodextrin with Piperazine and 1,4-Dioxane in Aqueous Solution and Solid State
• Authors of publication: Zhang, Ying-Ming; Yang, Zi-Xin; Chen, Yong; Ding, Fei; Liu, Yu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1370
• a: 14.9066 ± 0.0005 Å
• b: 20.4267 ± 0.0008 Å
• c: 21.8526 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6654 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No