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Information card for entry 2020861
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| Coordinates | 2020861.cif |
|---|---|
| Structure factors | 2020861.hkl |
| Original paper (by DOI) | HTML |
| Common name | Thymine‒pyrogallol (1/2) |
|---|---|
| Chemical name | 5-Methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione‒benzene-1,2,3-triol (1/2) |
| Formula | C17 H18 N2 O8 |
| Calculated formula | C17 H18 N2 O8 |
| SMILES | C1(=O)NC=C(C(=O)N1)C.c1(c(c(ccc1)O)O)O.c1(c(c(ccc1)O)O)O |
| 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 | 6.9652 ± 0.0013 Å |
| b | 10.2125 ± 0.0019 Å |
| c | 12.951 ± 0.002 Å |
| α | 97.218 ± 0.003° |
| β | 99.189 ± 0.003° |
| γ | 108.549 ± 0.003° |
| Cell volume | 846.7 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1239 |
| Weighted residual factors for all reflections included in the refinement | 0.1311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199947 (current) | 2017-08-25 | cif/ hkl/ Adding structures of 2020861 via cif-deposit CGI script. |
2020861.cif 2020861.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.