Information card for entry 7103421

Structure parameters

• Common name: cucurbit(5)uril
• Formula: C30 H48.75 Cl2.75 N20 O18
• Calculated formula: C30 H45.78 Cl2.75 N20 O18.0025
• Title of publication: Single-crystal to single-crystal phase transition of cucurbit[5]uril hydrochloride hydrates: large water-filled channels transforming to layers of unusual stability.
• Authors of publication: Bardelang, David; Udachin, Konstantin A; Anedda, Roberto; Moudrakovski, Igor; Leek, Donald M; Ripmeester, John A; Ratcliffe, Christopher I
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 4927 - 4929
• a: 37.248 ± 0.003 Å
• b: 14.1905 ± 0.0011 Å
• c: 37.892 ± 0.003 Å
• α: 90°
• β: 91.999 ± 0.004°
• γ: 90°
• Cell volume: 20016 ± 2 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.1273
• Weighted residual factors for significantly intense reflections: 0.3796
• Weighted residual factors for all reflections included in the refinement: 0.4173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.742
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No