Information card for entry 7052014

Structure parameters

• Chemical name: 5-Bromouracil
• Formula: C4 H3 Br N2 O2
• Calculated formula: C4 H3 Br N2 O2
• Title of publication: The observed and energetically feasible crystal structures of 5-substituted uracils
• Authors of publication: Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1761
• a: 8.568 ± 0.0011 Å
• b: 6.8823 ± 0.0009 Å
• c: 9.5715 ± 0.0012 Å
• α: 90°
• β: 103.44 ± 0.002°
• γ: 90°
• Cell volume: 548.95 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0283
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No