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Information card for entry 4001488
Preview
| Coordinates | 4001488.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H22 Cr I4 N6 S12 Se4 |
|---|---|
| Calculated formula | C38 H22 Cr I4 N6 S12 Se4 |
| SMILES | IC1=C(I)SC(=C2[Se]C3=C([Se]2)SCCS3)S1.IC1=C(I)SC(=C2[Se]C3=C([Se]2)SCCS3)S1.S=C=N[Cr]([n]1ccc2c(c1)cccc2)([n]1ccc2c(c1)cccc2)(N=C=S)(N=C=S)N=C=S |
| Title of publication | Iodine Substituted Tetrathiafulvalene Radical Cation Salts with [M(isoq)2(NCS)4]-Anions where M = CrIII, GaIII: Role of I···S and S···S Contacts on Structural and Magnetic Properties |
| Authors of publication | Hervé, Katel; Cador, Olivier; Golhen, Stéphane; Costuas, Karine; Halet, Jean-François; Shirahata, Takashi; Muto, Tsuyoshi; Imakubo, Tatsuro; Miyazaki, Akira; Ouahab, Lahcène |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2006 |
| Journal volume | 18 |
| Journal issue | 3 |
| Pages of publication | 790 |
| a | 10.7248 ± 0.0002 Å |
| b | 11.3782 ± 0.0003 Å |
| c | 11.4166 ± 0.0003 Å |
| α | 100.975 ± 0.001° |
| β | 96.905 ± 0.001° |
| γ | 98.813 ± 0.002° |
| Cell volume | 1335.41 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| 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 |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001488.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001488.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001488.cif |
| 47573 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4001484, 4001485, 4001486, 4001487, 4001488, 4001489, 4001490 via cif-deposit CGI script. |
4001488.cif |
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