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Information card for entry 7203317
Preview
| Coordinates | 7203317.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (tba)(Fe(qdt)2) |
|---|---|
| Formula | C32 H44 Fe N5 S4 |
| Calculated formula | C32 H44 Fe N5 S4 |
| SMILES | c12c(nc3c(cccc3)n1)S[Fe]1(Sc3c(nc4c(cccc4)n3)S1)S2.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | [Fe(qdt)<small><sub>2</sub></small>]<small><sup>−</sup></small> salts; an undimerised Fe<small><sup>III</sup></small> bisdithiolene complex stabilised by cation interactions |
| Authors of publication | D. Simão; J. A. Ayllón; S. Rabaça; M. J. Figueira; I. C. Santos; R. T. Henriques; M. Almeida |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 658 |
| a | 22.29 ± 0.003 Å |
| b | 8.5089 ± 0.0009 Å |
| c | 19.112 ± 0.002 Å |
| α | 90 ± 0.005° |
| β | 107.798 ± 0.012° |
| γ | 90 ± 0.005° |
| Cell volume | 3451.4 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1572 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1438 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.962 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180364 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33. |
7203317.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203317.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203317.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203317.cif |
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Users of the data should acknowledge the original authors of the
structural data.