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Information card for entry 1518688
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Coordinates | 1518688.cif |
---|
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 Å3 |
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 |
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The link is: https://www.crystallography.net/1518688.html
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Users of the data should acknowledge the original authors of the
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