Information card for entry 4503799

Structure parameters

• Chemical name: 5-Ethynyl-2,4(1H,3H)-pyrimidinedione - eniluracil
• Formula: C6 H4 N2 O2
• Calculated formula: C6 H4 N2 O2
• Title of publication: Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil
• Authors of publication: Copley, Royston C. B.; Barnett, Sarah A.; Karamertzanis, Panagiotis G.; Harris, Kenneth D. M.; Kariuki, Benson M.; Xu, Mingcan; Nickels, E. Anne; Lancaster, Robert W.; Price, Sarah L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3474
• a: 9.0169 ± 0.0003 Å
• b: 6.8086 ± 0.0002 Å
• c: 9.3777 ± 0.0003 Å
• α: 90°
• β: 101.209 ± 0.0017°
• γ: 90°
• Cell volume: 564.74 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No