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Information card for entry 7031538
Preview
| Coordinates | 7031538.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H4 Cl4 Fe3 O7 S4 |
|---|---|
| Calculated formula | C19 H4 Cl4 Fe3 O7 S4 |
| SMILES | c12c(ccc(c1[S]1[Fe]3456([S]2[Fe]3(C#[O])(C#[O])(C#[O])[S]5c2c(c(ccc2Cl)Cl)[S]4[Fe]16(C#[O])(C#[O])C#[O])C#[O])Cl)Cl |
| Title of publication | New insights into the chemistry of di- and trimetallic iron dithiolene derivatives. Structural, Mössbauer, magnetic, electrochemical and theoretical studies. |
| Authors of publication | Bruña, Sonia; Cuadrado, Isabel; Delgado, Esther; Gómez-García, Carlos J; Hernández, Diego; Hernández, Elisa; Llusar, Rosa; Martín, Avelino; Menéndez, Nieves; Polo, Victor; Zamora, Félix |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 35 |
| Pages of publication | 13187 - 13195 |
| a | 8.735 ± 0.006 Å |
| b | 15.412 ± 0.008 Å |
| c | 19.541 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2631 ± 3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0482 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.877 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180021 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/15. |
7031538.cif |
| 123440 | 2014-09-08 | cif/ Updating files of 7031537, 7031538 Original log message: Adding full bibliography for 7031537--7031538.cif. |
7031538.cif |
| 118927 | 2014-07-03 | cif/ Adding structures of 7031537, 7031538 via cif-deposit CGI script. |
7031538.cif |
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