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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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518688.cif |
| 131298 | 2015-02-07 | cif/ Adding structures of 1518688 via cif-deposit CGI script. |
1518688.cif |
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Users of the data should acknowledge the original authors of the
structural data.