Information card for entry 7104168

Structure parameters

• Common name: CB10 diamine diiodide hydrate
• Chemical name: CB10 diamine diiodide hydrate
• Formula: C77 H124.32 I2 N47 O42.66
• Calculated formula: C77 H81 I2 N47 O42.651
• Title of publication: Cucurbit[n]urils: from mechanism to structure and function.
• Authors of publication: Isaacs, Lyle
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 619 - 629
• a: 16.84 ± 0.003 Å
• b: 18.26 ± 0.004 Å
• c: 37.925 ± 0.007 Å
• α: 90°
• β: 91.072 ± 0.004°
• γ: 90°
• Cell volume: 11660 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1774
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2191
• Weighted residual factors for all reflections included in the refinement: 0.265
• 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