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Information card for entry 7004616
Preview
| Coordinates | 7004616.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H11 N3 S |
|---|---|
| Calculated formula | C15 H11 N3 S |
| SMILES | S=c1[nH]c(ccc1)c1nc(ccc1)c1ncccc1 |
| Title of publication | Metal-mediated thiol–disulfide interconversion—a new tool for metallosupramolecular chemistry |
| Authors of publication | Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Schaffner, Silvia |
| Journal of publication | Dalton Transactions |
| Year of publication | 2008 |
| Journal issue | 29 |
| Pages of publication | 3795 - 3797 |
| a | 7.9314 ± 0.0001 Å |
| b | 8.7268 ± 0.0001 Å |
| c | 19.288 ± 0.0002 Å |
| α | 99.9387 ± 0.0006° |
| β | 99.6486 ± 0.0005° |
| γ | 93.4424 ± 0.0007° |
| Cell volume | 1290.94 ± 0.03 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 | 0.0511 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for all reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.0419 |
| Weighted residual factors for all reflections included in the refinement | 0.0419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7004616.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7004616.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7004616.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7004616.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
7004616.cif |
| 1173 | 2010-05-16 | cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing. | 7004616.cif |
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