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Information card for entry 4310239
Preview
| Coordinates | 4310239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H40 F6 N2 Ni P2 S4 |
|---|---|
| Calculated formula | C56 H40 F6 N2 Ni P2 S4 |
| SMILES | c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.FC(F)(F)C1=C(S[Ni]2(S1)SC(=C(S2)C(F)(F)F)C#N)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Between Ni(mnt)2 and Ni(tfd)2i Dithiolene Complexes: the Unsymmetrical 2-(Trifluoromethyl)acrylonitrile-1,2-dithiolate and Its Nickel Complexes |
| Authors of publication | Olivier Jeannin; Jacques Delaunay; Frédéric Barrière; Marc Fourmigué |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 9763 - 9770 |
| a | 13.9167 ± 0.0016 Å |
| b | 13.8219 ± 0.0011 Å |
| c | 14.4331 ± 0.0015 Å |
| α | 90° |
| β | 110.824 ± 0.012° |
| γ | 90° |
| Cell volume | 2594.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1513 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1122 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.801 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179141 (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 4/31/02. |
4310239.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310239.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310239.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). |
4310239.cif |
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Users of the data should acknowledge the original authors of the
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