Information card for entry 7104169

Structure parameters

• Common name: Cucurbit(10)uril tetraicosa-hydrate
• Chemical name: Cucurbit[10]uril tetraicosa-hydrate
• Formula: C180 H324 N120 O132
• Calculated formula: C180 H218 N120 O79
• 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: 21.17 ± 0.003 Å
• b: 21.265 ± 0.003 Å
• c: 23.329 ± 0.004 Å
• α: 71.062 ± 0.003°
• β: 67.767 ± 0.003°
• γ: 75.432 ± 0.003°
• Cell volume: 9095 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.2088
• 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: No
• Has Fobs: No