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Information card for entry 4116478
Preview
| Coordinates | 4116478.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 N4 S6 |
|---|---|
| Calculated formula | C22 H20 N4 S6 |
| SMILES | C12=C(N(CC)C(=S)N2c2ccccc2)SSSSC2=C1N(C(=S)N2CC)c1ccccc1 |
| Title of publication | New [M(R,R'timdt)2] Metal-Dithiolenes and Related Compounds (M = Ni, Pd, Pt; R,R'timdt = Monoanion of Disubstituted Imidazolidine-2,4,5-trithiones): An Experimental and Theoretical Investigation |
| Authors of publication | Maria Carla Aragoni; Massimiliano Arca; Francesco Demartin; Francesco A. Devillanova; Alessandra Garau; Francesco Isaia; Francesco Lelj; Vito Lippolis; Gaetano Verani |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 1999 |
| Journal volume | 121 |
| Pages of publication | 7098 - 7107 |
| a | 15.419 ± 0.002 Å |
| b | 15.799 ± 0.002 Å |
| c | 12.989 ± 0.001 Å |
| α | 90 ± 0° |
| β | 126.14 ± 0.01° |
| γ | 90 ± 0° |
| Cell volume | 2555.3 ± 0.6 Å3 |
| Cell temperature | 293 ± 1 K |
| Ambient diffraction temperature | 293 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.033 |
| Goodness-of-fit parameter for all reflections | 0.864 |
| Goodness-of-fit parameter for significantly intense reflections | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4116478.cif |
| 178935 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/64. |
4116478.cif |
| 72593 | 2013-01-22 | cif/ Adding structures of 4116478 via cif-deposit CGI script. |
4116478.cif |
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Users of the data should acknowledge the original authors of the
structural data.