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Information card for entry 4310080
Preview
| Coordinates | 4310080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H40 N2 Ni O4 S16 |
|---|---|
| Calculated formula | C38 H40 N2 Ni O4 S16 |
| SMILES | c1cccc[n]1[Ni]12([O]=C(C(=C(C)O1)SC1=C(SC)SC(=C3SC(=C(S3)SC)SC)S1)C)([n]1ccccc1)[O]=C(C(=C(C)O2)SC1=C(SC)SC(=C2SC(=C(S2)SC)SC)S1)C |
| Title of publication | Electroactive Ligands: The First Metal Complexes of Tetrathiafulvenyl-Acetylacetonate |
| Authors of publication | Julien Massue; Nathalie Bellec; Stéphanie Chopin; Eric Levillain; Thierry Roisnel; Rodolphe Clérac; Dominique Lorcy |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8740 - 8748 |
| a | 19.953 ± 0.005 Å |
| b | 9.397 ± 0.005 Å |
| c | 28.325 ± 0.005 Å |
| α | 90° |
| β | 107.37 ± 0.005° |
| γ | 90° |
| Cell volume | 5069 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0625 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179139 (current) | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00. |
4310080.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310080.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310080.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310080.cif |
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Users of the data should acknowledge the original authors of the
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