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Information card for entry 4109851
Preview
| Coordinates | 4109851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | TTFIm-TENF |
|---|---|
| Formula | C46 H23 N13 O18 S8 |
| Calculated formula | C46 H23 N13 O18 S8 |
| SMILES | S1C(=CSC1=C1SC=CS1)c1[nH]ccn1.S1C(=CSC1=C1SC=CS1)c1[nH]ccn1.O=C1c2cc(N(=O)=O)cc(N(=O)=O)c2c2c(N(=O)=O)cc(N(=O)=O)cc12.O=C1c2cc(N(=O)=O)cc(N(=O)=O)c2c2c(N(=O)=O)cc(N(=O)=O)cc12.N#CC |
| 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 | 26.714 ± 0.005 Å |
| b | 7.2769 ± 0.0015 Å |
| c | 28.486 ± 0.006 Å |
| α | 90° |
| β | 109.406 ± 0.009° |
| γ | 90° |
| Cell volume | 5222.9 ± 1.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.0479 |
| Weighted residual factors for significantly intense reflections | 0.1182 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178844 (current) | 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. |
4109851.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109851.cif |
| 58629 | 2012-05-29 | cif/ Adding structures of 4109851 via cif-deposit CGI script. |
4109851.cif |
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Users of the data should acknowledge the original authors of the
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