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Information card for entry 7014587
Preview
| Coordinates | 7014587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carbaldehyde |
|---|---|
| Formula | C8 H6 N4 O S |
| Calculated formula | C8 H6 N4 O S |
| SMILES | s1c(cnc1Nc1ncccn1)C=O |
| Title of publication | Unexpected multiple bond cleavage and rearrangement of organosulfide ligands in the presence of Cu(II) assisted by solvothermal and solvothermal-microwave conditions. |
| Authors of publication | Delgado, Salomé; Gallego, Almudena; Castillo, Oscar; Zamora, Félix |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 4 |
| Pages of publication | 847 - 852 |
| a | 5.4675 ± 0.0004 Å |
| b | 21.7393 ± 0.0016 Å |
| c | 8.3532 ± 0.0005 Å |
| α | 90° |
| β | 120.377 ± 0.004° |
| γ | 90° |
| Cell volume | 856.56 ± 0.11 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0323 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.116 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7014587.cif |
| 179849 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/45. |
7014587.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7014587.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7014587.cif |
| 14795 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7014585, 7014586, 7014587 via cif-deposit CGI script. |
7014587.cif |
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Users of the data should acknowledge the original authors of the
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