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Information card for entry 7052148
Preview
| Coordinates | 7052148.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H12 Cl4 Fe O2 S16 |
|---|---|
| Calculated formula | C22 H12 Cl4 Fe O2 S16 |
| SMILES | O=C1SC(SC1=C1SC=CS1)=C1SC2=C(SCCS2)S1.O=C1SC(SC1=C1SC=CS1)=C1SC2=C(SCCS2)S1.[Fe](Cl)(Cl)(Cl)[Cl-] |
| Title of publication | Nanowires of molecule-based charge-transfer salts |
| Authors of publication | Jean-Philippe Savy; Dominique de Caro; Christophe Faulmann; Lydie Valade; Manuel Almeida; Tadahiro Koike; Hideki Fujiwara; Toyonari Sugimoto; Jordi Fraxedas; Thierry Ondarçuhu; Claude Pasquier |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 4 |
| Pages of publication | 519 |
| a | 14.2714 ± 0.0009 Å |
| b | 12.8482 ± 0.001 Å |
| c | 39.425 ± 0.003 Å |
| α | 90° |
| β | 104.958 ± 0.007° |
| γ | 90° |
| Cell volume | 6984.1 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1466 |
| Residual factor for significantly intense reflections | 0.1038 |
| Weighted residual factors for significantly intense reflections | 0.2551 |
| Weighted residual factors for all reflections included in the refinement | 0.2693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180075 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21. |
7052148.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052148.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052148.cif |
| 31984 | 2012-01-04 | cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'. |
7052148.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052148.cif |
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