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Information card for entry 4306501
Preview
| Coordinates | 4306501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Acetylpyrazine ^4^N-phenylthiosemicarbazone |
|---|---|
| Formula | C13 H13 N5 S |
| Calculated formula | C13 H13 N5 S |
| SMILES | S=C(N\N=C(c1nccnc1)/C)Nc1ccccc1 |
| Title of publication | An Electrochemical Study of Antineoplastic Gallium, Iron and Ruthenium Complexes with Redox Noninnocent α-N-Heterocyclic Chalcogensemicarbazones |
| Authors of publication | Christian R. Kowol; Erwin Reisner; Ion Chiorescu; Vladimir B. Arion; Markus Galanski; Dirk V. Deubel; Bernhard K. Keppler |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2008 |
| Journal volume | 47 |
| Pages of publication | 11032 - 11047 |
| a | 5.7844 ± 0.0014 Å |
| b | 10.036 ± 0.003 Å |
| c | 11.314 ± 0.004 Å |
| α | 76.005 ± 0.012° |
| β | 87.021 ± 0.009° |
| γ | 89.22 ± 0.009° |
| Cell volume | 636.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0899 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.0828 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4306501.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. |
4306501.cif |
| 179103 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/65. |
4306501.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4306501.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4306501.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
4306501.cif |
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