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Information card for entry 7205531
Preview
| Coordinates | 7205531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | tetrathiafulvalene, nitrobenzodithiadiazole |
|---|---|
| Chemical name | tetrathiafulvalene, nitrobenzodithiadiazole |
| Formula | C12 H5 N5 O2 S6 |
| Calculated formula | C12 H5 N5 O2 S6 |
| SMILES | C1=CSC(=C2SC=CS2)S1.c1(cc2c(c3nsnc13)nsn2)N(=O)=O |
| Title of publication | Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene. |
| Authors of publication | Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2857 - 2869 |
| a | 7.5426 ± 0.0007 Å |
| b | 9.0675 ± 0.0008 Å |
| c | 13.3535 ± 0.0012 Å |
| α | 75.171 ± 0.002° |
| β | 76.615 ± 0.002° |
| γ | 73.739 ± 0.002° |
| Cell volume | 834.88 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1271 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206958 (current) | 2018-03-15 | Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1 |
7205531.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205531.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205531.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205531.cif |
| 14724 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205530, 7205531, 7205532 via cif-deposit CGI script. |
7205531.cif |
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