Information card for entry 7106775

Structure parameters

• Common name: CB10+ xylenediammonium diiodide hydrate
• Chemical name: CB10+ bis-p-xylenediammonium diiodide octadecahydrate
• Formula: C84 H136 I4 N48 O40
• Calculated formula: C84 H136 I4 N48 O40
• Title of publication: A Clipped [3]Rotaxane Derived From Bis-nor-seco-Cucurbit[10]uril
• Authors of publication: James B. Wittenberg; Matthew G. Costales; Peter Y. Zavalij; Lyle Isaacs
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9420
• a: 13.69 ± 0.002 Å
• b: 13.972 ± 0.002 Å
• c: 30.064 ± 0.004 Å
• α: 90°
• β: 93.1108 ± 0.0019°
• γ: 90°
• Cell volume: 5742.1 ± 1.4 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No