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Information card for entry 7221733
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| Coordinates | 7221733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Pyrazino-tetrathiafulvalene-pyrrole |
|---|---|
| Chemical name | 2-(5H-[1,3]dithiolo[4,5-c]pyrrol-2-ylidene)-[1,3]dithiolo[4,5-b]pyrazine |
| Formula | C10 H5 N3 S4 |
| Calculated formula | C10 H5 N3 S4 |
| SMILES | S1C(Sc2nccnc12)=C1Sc2c[nH]cc2S1 |
| Title of publication | Effective Tuning of the Electronic and Photophysical Properties of Tetrathiafulvalene Pyrroles via Aromatic Heterocycle Annulation |
| Authors of publication | Park, Jung Su; Kim, Jihae; Kim, Yong-Hoon; Sessler, Jonathan L. |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.166 ± 0.0004 Å |
| b | 9.365 ± 0.0005 Å |
| c | 15.16 ± 0.0009 Å |
| α | 90° |
| β | 102.045 ± 0.002° |
| γ | 90° |
| Cell volume | 1133.83 ± 0.11 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1265 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221733.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221733.cif |
| 152962 | 2015-08-06 | cif/ Adding structures of 7221733 via cif-deposit CGI script. |
7221733.cif |
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Users of the data should acknowledge the original authors of the
structural data.