Information card for entry 7203096

Structure parameters

• Formula: C18 H55 Cl N12 O24
• Calculated formula: C18 H18 Cl N12 O24.02
• Title of publication: Highly symmetric columnar channels in metal-free cucurbit[n]uril hydrate crystals (n = 6, 8)
• Authors of publication: Bardelang, David; Udachin, Konstantin A.; Leek, Donald M.; Ripmeester, John A.
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 973
• a: 14.4486 ± 0.0003 Å
• b: 14.4486 ± 0.0003 Å
• c: 10.5175 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1901.49 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 ± 1 K
• Number of distinct elements: 5
• Space group number: 191
• Hermann-Mauguin space group symbol: P 6/m m m
• Hall space group symbol: -P 6 2
• Residual factor for all reflections: 0.1581
• Residual factor for significantly intense reflections: 0.1471
• Weighted residual factors for significantly intense reflections: 0.4227
• Weighted residual factors for all reflections included in the refinement: 0.4548
• Goodness-of-fit parameter for all reflections included in the refinement: 2.232
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No