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Information card for entry 7008911
Preview
| Coordinates | 7008911.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H40 Fe2 O22 S20 |
|---|---|
| Calculated formula | C54 H30 Fe2 O22 S20 |
| SMILES | C1(=O)O[Fe]23([O]=C4C(O2)=[O][Fe]25(O4)(OC(=O)C(=O)O2)OC(=O)C(=O)O5)(OC(=O)C(=O)O3)OC1=O.S1C(SC=C1)=C1SC=CS1.S1C=CSC1=C1SC=CS1.c1(ccccc1)C.O.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.S1C(SC=C1)=C1SC=CS1.c1(ccccc1)C.O |
| Title of publication | Charge transfer salts of tetrathiafulvalene derivatives with magnetic iron(III) oxalate complexes: [TTF]7[Fe(ox)3]2·4H2O, [TTF]5[Fe2(ox)5]·2PhMe·2H2O and [TMTTF]4[Fe2(ox)5]· PhCN·4H2O (TMTTF = tetramethyltetrathiafulvalene) † |
| Authors of publication | Coronado, Eugenio; Galán-Mascarós, José R.; Gómez-García, Carlos J. |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2000 |
| Journal issue | 2 |
| Pages of publication | 205 |
| a | 19.777 ± 0.005 Å |
| b | 13.9 ± 0.005 Å |
| c | 13.457 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 107.4 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 3530 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1861 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179793 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/89. |
7008911.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7008911.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7008911.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7008911.cif |
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