Information card for entry 7106466

Structure parameters

• Formula: C68 H64 N32 O33.5
• Calculated formula: C68 H64 N32 O33.508
• Title of publication: Supramolecular photocatalysis: insights into cucurbit[8]uril catalyzed photodimerization of 6-methylcoumarin
• Authors of publication: Barry Pemberton; Raushan Singh; Alexander C. Johnson; Steffen Jockusch; Jose Paulo Da Silva; Angel Ugrinov; Nicholas J. Turro; D. K. Srivastava; Jayaraman Sivaguru
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6323
• a: 16.4918 ± 0.0003 Å
• b: 22.0793 ± 0.0004 Å
• c: 22.2875 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8115.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No