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Information card for entry 4109850
Preview
| Coordinates | 4109850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | TTFIm-QCl4 |
|---|---|
| Formula | C24 H12 Cl4 N4 O2 S8 |
| Calculated formula | C24 H12 Cl4 N4 O2 S8 |
| SMILES | ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O.S1C=C(SC1=C1SC=CS1)c1[nH]ccn1.S1C=C(SC1=C1SC=CS1)c1[nH]ccn1 |
| 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 | 3.7573 ± 0.0002 Å |
| b | 12.2435 ± 0.0004 Å |
| c | 15.8037 ± 0.0005 Å |
| α | 93.996 ± 0.003° |
| β | 85.915 ± 0.003° |
| γ | 82.138 ± 0.003° |
| Cell volume | 716.02 ± 0.05 Å3 |
| Cell temperature | 293.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for all reflections included in the refinement | 0.171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4109850.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109850.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109850.cif |
| 93859 | 2014-01-18 | cif/4: Small fixes, mostly wrong Z-values/formulae. |
4109850.cif |
| 58628 | 2012-05-29 | cif/ Adding structures of 4109850 via cif-deposit CGI script. |
4109850.cif |
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Users of the data should acknowledge the original authors of the
structural data.