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Information card for entry 4120083
Preview
| Coordinates | 4120083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H28 Cl4 N4 S4 |
|---|---|
| Calculated formula | C42 H28 Cl4 N4 S4 |
| SMILES | C1(SC(=C(S1)c1ccncc1)c1ccncc1)=C1c2ccccc2C(=C2SC(=C(c3ccncc3)S2)c2ccncc2)c2c1cccc2.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Self-Assembled Containers Based on Extended Tetrathiafulvalene |
| Authors of publication | Sébastien Bivaud; Sébastien Goeb; Vincent Croué; Paul I. Dron; Magali Allain; Marc Sallé |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 10018 - 10021 |
| a | 9.2307 ± 0.0005 Å |
| b | 24.102 ± 0.005 Å |
| c | 17.767 ± 0.003 Å |
| α | 90° |
| β | 96.122 ± 0.008° |
| γ | 90° |
| Cell volume | 3930.2 ± 1.1 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0912 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4120083.cif |
| 178977 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/00. |
4120083.cif |
| 105620 | 2014-03-12 | cif/ Adding structures of 4120083 via cif-deposit CGI script. |
4120083.cif |
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Users of the data should acknowledge the original authors of the
structural data.