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Information card for entry 4109849
Preview
| Coordinates | 4109849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TTFIm-Me2TCNQ |
|---|---|
| Formula | C25 H17 N7 S4 |
| Calculated formula | C25 H17 N7 S4 |
| Title of publication | Hydrogen-Bond Interaction in Organic Conductors: Redox Activation, Molecular Recognition, Structural Regulation, and Proton Transfer in Donor-Acceptor Charge-Transfer Complexes of TTF-Imidazole |
| Authors of publication | Tsuyoshi Murata; Yasushi Morita; Yumi Yakiyama; Kozo Fukui; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 10837 - 10846 |
| a | 10.026 ± 0.003 Å |
| b | 10.8 ± 0.003 Å |
| c | 12.502 ± 0.003 Å |
| α | 75.06 ± 0.02° |
| β | 80.43 ± 0.02° |
| γ | 87.14 ± 0.02° |
| Cell volume | 1289.7 ± 0.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1245 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1537 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109849.cif |
| 178844 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98. |
4109849.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109849.cif |
| 58627 | 2012-05-29 | cif/ Adding structures of 4109849 via cif-deposit CGI script. |
4109849.cif |
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Users of the data should acknowledge the original authors of the
structural data.