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Information card for entry 7018212
Preview
| Coordinates | 7018212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 Cl3 N2 S2 |
|---|---|
| Calculated formula | C13 H15 Cl3 N2 S2 |
| SMILES | c1(C(=S)[S-])n(c2ccccc2[n+]1CC)CC.C(Cl)(Cl)Cl |
| Title of publication | Zwitterionic dithiocarboxylates derived from N-heterocyclic carbenes: coordination to gold surfaces. |
| Authors of publication | Siemeling, Ulrich; Memczak, Henry; Bruhn, Clemens; Vogel, Florian; Träger, Frank; Baio, Joe E.; Weidner, Tobias |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 10 |
| Pages of publication | 2986 - 2994 |
| a | 9.1788 ± 0.001 Å |
| b | 14.294 ± 0.0013 Å |
| c | 13.2075 ± 0.0016 Å |
| α | 90° |
| β | 94.883 ± 0.009° |
| γ | 90° |
| Cell volume | 1726.6 ± 0.3 Å3 |
| Cell temperature | 218 ± 2 K |
| Ambient diffraction temperature | 218 ± 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 | 0.1038 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.1864 |
| Weighted residual factors for all reflections included in the refinement | 0.2048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018212.cif |
| 179886 | 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 7/01/82. |
7018212.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018212.cif |
| 37688 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018210, 7018211, 7018212 via cif-deposit CGI script. |
7018212.cif |
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