Information card for entry 1513832

Structure parameters

• Formula: C46.5 H62 N8 O8
• Calculated formula: C46.5 H62 N8 O8
• Title of publication: Formation of a hydrogen-bonded barbiturate [2]-rotaxane.
• Authors of publication: Tron, Arnaud; Thornton, Peter J.; Rocher, Mathias; Jacquot de Rouville, Henri-Pierre; Desvergne, Jean-Pierre; Kauffmann, Brice; Buffeteau, Thierry; Cavagnat, Dominique; Tucker, James H. R.; McClenaghan, Nathan D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1358 - 1361
• a: 12.036 ± 0.002 Å
• b: 16.67 ± 0.003 Å
• c: 24.484 ± 0.005 Å
• α: 89.4 ± 0.03°
• β: 85.2 ± 0.03°
• γ: 83.07 ± 0.03°
• Cell volume: 4859.5 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.2336
• Residual factor for significantly intense reflections: 0.1779
• Weighted residual factors for significantly intense reflections: 0.3994
• Weighted residual factors for all reflections included in the refinement: 0.4302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.512
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No