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Information card for entry 7112090
Preview
| Coordinates | 7112090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H38 N4 P2 S2 |
|---|---|
| Calculated formula | C47 H38 N4 P2 S2 |
| SMILES | [S-]C(=S)N(c1ncccc1)c1ncccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | The luminescence properties of linear vs. kinked aurophilic 1-D chains of bis(dithiocarbamato)gold(I) dimers |
| Authors of publication | Ryan J. Roberts; Nicolas Belanger-Desmarais; Christian Reber; Daniel B. Leznoff |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 3148 |
| a | 15.6667 ± 0.0002 Å |
| b | 15.4415 ± 0.0002 Å |
| c | 17.7248 ± 0.0002 Å |
| α | 90° |
| β | 107.715 ± 0.001° |
| γ | 90° |
| Cell volume | 4084.61 ± 0.09 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for all reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.0383 |
| Weighted residual factors for all reflections included in the refinement | 0.038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112090.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7112090.cif |
| 180234 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20. |
7112090.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7112090.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7112090.cif |
| 104633 | 2014-03-11 | cif/ Adding structures of 7112090, 7112091 via cif-deposit CGI script. |
7112090.cif |
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Users of the data should acknowledge the original authors of the
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