Information card for entry 4031915

Structure parameters

• Formula: C14.25 H21 N8 O4.25
• Calculated formula: C14.25 H21 N8 O4.25
• Title of publication: Correction to "Glycoluril Dimer Isomerization under Aqueous Acidic Conditions Related to Cucurbituril Formation".
• Authors of publication: Stancl, Marek; Gargulakova, Zuzana; Sindelar, Vladimir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1316
• a: 11.8598 ± 0.0004 Å
• b: 19.9474 ± 0.0011 Å
• c: 13.9976 ± 0.0005 Å
• α: 90°
• β: 92.895 ± 0.003°
• γ: 90°
• Cell volume: 3307.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No