Information card for entry 7103420

Structure parameters

• Common name: cucurbit(5)uril
• Formula: C30 H45 Cl2 N20 O17.5
• Calculated formula: C30 H45 Cl2 N20 O17.5
• 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: 14.28 ± 0.004 Å
• b: 11.56 ± 0.003 Å
• c: 13.183 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2176.2 ± 0.9 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.2653
• Weighted residual factors for all reflections included in the refinement: 0.3116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No