Information card for entry 4112061

Structure parameters

• Common name: CB8 diammonium diodide hydrate
• Chemical name: CB8 diammonium diodide hydrate
• Formula: C65 H96.54 I2.41 N39 O30.56
• Calculated formula: C65 H69 I2.4095 N39 O30.5613
• Title of publication: The Cucurbit[n]uril Family: Prime Components for Self-Sorting Systems
• Authors of publication: Simin Liu; Christian Ruspic; Pritam Mukhopadhyay; Sriparna Chakrabarti; Peter Y. Zavalij; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 15959 - 15967
• a: 12.516 ± 0.0012 Å
• b: 27.964 ± 0.003 Å
• c: 25.423 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8898 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1481
• 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