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Information card for entry 7229159
Preview
| Coordinates | 7229159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | thymine:2,4-diamino-6-hydroxypyrimidine trihydrate |
|---|---|
| Chemical name | T:DAHP.3H2O |
| Formula | C9 H18 N6 O6 |
| Calculated formula | C9 H18 N6 O6 |
| SMILES | O.O=C1NC(=O)C(=CN1)C.O.O=c1[nH]c(nc(N)c1)N.O |
| Title of publication | Thymine cocrystals based on DNA-inspired binding motifs |
| Authors of publication | Koch, Elizabeth S.; McKenna, Kelly A.; Kim, Hyo Jung; Young, Victor G.; Swift, Jennifer A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 6.9654 ± 0.0005 Å |
| b | 6.9947 ± 0.0005 Å |
| c | 15.4852 ± 0.001 Å |
| α | 83.219 ± 0.002° |
| β | 87.719 ± 0.002° |
| γ | 73.739 ± 0.002° |
| Cell volume | 719.19 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 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 | 0.0915 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 200866 (current) | 2017-09-14 | cif/ Adding structures of 7229158, 7229159, 7229160 via cif-deposit CGI script. |
7229159.cif |
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Users of the data should acknowledge the original authors of the
structural data.