Information card for entry 1518688

Structure parameters

• Common name: thymine
• Formula: C5 H6 N2 O2
• Calculated formula: C5 N2 O2
• SMILES: O=C1NC=C(C(=O)N1)C
• Title of publication: The effect of hydrogen bonding on the structures of uracil and some methyl derivatives studied by experiment and theory
• Authors of publication: Gustavo Portalone; Luigi Bencivenni; Marcello Colapietro; Andrea Pieretti; Fabio Ramondo
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1999
• Journal volume: 53
• Pages of publication: 57 - 68
• a: 12.889 ± 0.007 Å
• b: 6.852 ± 0.003 Å
• c: 6.784 ± 0.003 Å
• α: 90°
• β: 104.92 ± 0.05°
• γ: 90°
• Cell volume: 578.9 ± 0.5 ų
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0637
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No