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Information card for entry 7018211
Preview
| Coordinates | 7018211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 N2 S2 |
|---|---|
| Calculated formula | C18 H16 N2 S2 |
| SMILES | c1(C(=S)[S-])n(cc[n+]1Cc1ccccc1)Cc1ccccc1 |
| 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 | 11.5106 ± 0.0015 Å |
| b | 18.013 ± 0.002 Å |
| c | 16.037 ± 0.002 Å |
| α | 90° |
| β | 91.115 ± 0.01° |
| γ | 90° |
| Cell volume | 3324.5 ± 0.7 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1338 |
| Residual factor for significantly intense reflections | 0.0812 |
| Weighted residual factors for significantly intense reflections | 0.2047 |
| Weighted residual factors for all reflections included in the refinement | 0.2333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| 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. |
7018211.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. |
7018211.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018211.cif |
| 37688 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018210, 7018211, 7018212 via cif-deposit CGI script. |
7018211.cif |
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