Information card for entry 7052010

Structure parameters

• Chemical name: 5-Cyanouracil
• Formula: C5 H3 N3 O2
• Calculated formula: C5 H3 N3 O2
• SMILES: O=C1NC=C(C(=O)N1)C#N
• 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: 9.0098 ± 0.0018 Å
• b: 6.6035 ± 0.0013 Å
• c: 9.1805 ± 0.0018 Å
• α: 90°
• β: 98.124 ± 0.003°
• γ: 90°
• Cell volume: 540.72 ± 0.19 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: 0.0429
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No