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Information card for entry 4118531
Preview
| Coordinates | 4118531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C8 H10 N4 O S2 |
|---|---|
| Calculated formula | C8 H10 N4 O S2 |
| SMILES | s1ccnc1NC(Nc1sccn1)CO |
| Title of publication | Multicomponent Assembly of Proposed DNA Precursors in Water |
| Authors of publication | Powner, Matthew W.; Zheng, Shao-Liang; Szostak, Jack W. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Journal issue | 33 |
| Pages of publication | 13889 - 13895 |
| a | 4.9633 ± 0.0009 Å |
| b | 10.4159 ± 0.0019 Å |
| c | 19.941 ± 0.004 Å |
| α | 90° |
| β | 93.481 ± 0.003° |
| γ | 90° |
| Cell volume | 1029 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0691 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210883 (current) | 2018-09-12 | cif/4/ Updating bibliography in entries 4118521-4118532, 4121805-4121806. Marking entries 4121805-4121806 as duplicates of entries 4118527, 4118530. |
4118531.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4118531.cif |
| 178956 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85. |
4118531.cif |
| 76071 | 2013-03-15 | cif/ Adding structures of 4118531 via cif-deposit CGI script. |
4118531.cif |
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Users of the data should acknowledge the original authors of the
structural data.