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Information card for entry 4340712
Preview
| Coordinates | 4340712.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H13 N3 O S4 |
|---|---|
| Calculated formula | C11 H13 N3 O S4 |
| SMILES | S=C1SC(SCCC#N)=C(SCCC#N)N1CCO |
| Title of publication | Hydrogen-bonding interactions in a single-component molecular conductor: a hydroxyethyl-substituted radical gold dithiolene complex. |
| Authors of publication | Le Gal, Yann; Roisnel, Thierry; Auban-Senzier, Pascale; Guizouarn, Thierry; Lorcy, Dominique |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 16 |
| Pages of publication | 8755 - 8761 |
| a | 7.2442 ± 0.0007 Å |
| b | 8.6309 ± 0.0011 Å |
| c | 23.855 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1491.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n 21 a |
| Hall space group symbol | P -2ac -2n |
| Residual factor for all reflections | 0.0459 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4340712.cif |
| 179510 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/07. |
4340712.cif |
| 122905 | 2014-09-06 | cif/ Updating files of 4340712, 4340713, 4340714, 4340715 Original log message: Adding full bibliography for 4340712--4340715.cif. |
4340712.cif |
| 122016 | 2014-08-18 | cif/ Adding structures of 4340712, 4340713, 4340714, 4340715 via cif-deposit CGI script. |
4340712.cif |
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Users of the data should acknowledge the original authors of the
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