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Information card for entry 7229158
Preview
| Coordinates | 7229158.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | THY: 2,4 DAP |
|---|---|
| Formula | C9 H12 N6 O2 |
| Calculated formula | C9 H12 N6 O2 |
| SMILES | O=C1NC(=O)NC=C1C.n1c(N)nc(N)cc1 |
| 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 | 7.3027 ± 0.0014 Å |
| b | 7.7089 ± 0.0015 Å |
| c | 10.368 ± 0.002 Å |
| α | 93.184 ± 0.003° |
| β | 98.654 ± 0.003° |
| γ | 107.39 ± 0.003° |
| Cell volume | 547.52 ± 0.18 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0442 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1197 |
| Weighted residual factors for all reflections included in the refinement | 0.1264 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
7229158.cif |
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Users of the data should acknowledge the original authors of the
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