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Information card for entry 2020859
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| Coordinates | 2020859.cif |
|---|---|
| Structure factors | 2020859.hkl |
| Original paper (by DOI) | HTML |
| Common name | Thymine‒catechol (2/1) |
|---|---|
| Chemical name | 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒benzene-1,3-diol (2/1) |
| Formula | C16 H18 N4 O6 |
| Calculated formula | C16 H18 N4 O6 |
| SMILES | O=C1NC=C(C)C(=O)N1.Oc1cc(O)ccc1.O=C1NC=C(C(=O)N1)C |
| Title of publication | Four cocrystals of thymine with phenolic coformers: influence of the coformer on hydrogen bonding |
| Authors of publication | Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 602 |
| a | 6.9499 ± 0.0007 Å |
| b | 9.0237 ± 0.001 Å |
| c | 26.828 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1682.5 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.059 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1347 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199945 (current) | 2017-08-25 | cif/ hkl/ Adding structures of 2020859 via cif-deposit CGI script. |
2020859.cif 2020859.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.