Information card for entry 4112060

Structure parameters

• Common name: (CB8)2*(ADMHM)2*(I,Cl)4*34H2O
• Chemical name: (CB8)2*(ADMHM)2*(I,Cl)4*34H2O
• Formula: C128 H231.26 Cl0.67 I3.33 N68 O66.3
• Calculated formula: C128 H160 Cl0.668 I3.332 N68 O66.631
• 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: 25.478 ± 0.003 Å
• b: 25.873 ± 0.003 Å
• c: 26.538 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17494 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1367
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No