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Information card for entry 7229160
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| Coordinates | 7229160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Thymine:2,4,6-triaminopyrimidine |
|---|---|
| Chemical name | T:246TAPM |
| Formula | C9 H15 N7 O3 |
| Calculated formula | C9 H15 N7 O3 |
| SMILES | C1(=O)NC(=O)NC=C1C.n1c(N)nc(N)cc1N.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 | 6.7793 ± 0.0002 Å |
| b | 12.3197 ± 0.0004 Å |
| c | 14.8694 ± 0.0004 Å |
| α | 104.716 ± 0.0014° |
| β | 96.7763 ± 0.0013° |
| γ | 90.5177 ± 0.0014° |
| Cell volume | 1191.76 ± 0.06 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7229160.cif |
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Users of the data should acknowledge the original authors of the
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