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Information card for entry 7205533
Preview
| Coordinates | 7205533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3,6-bis(2',2-bi-5-thienyl)-1,2,4,5-tetrazine |
|---|---|
| Formula | C27 H15 N6 S6 |
| Calculated formula | C27 H15 N6 S6 |
| Title of publication | Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines-a combined experimental and theoretical study. |
| Authors of publication | Kurach, Ewa; Djurado, David; Rimarčik, Jan; Kornet, Aleksandra; Wlostowski, Marek; Lukeš, Vladimir; Pécaut, Jacques; Zagorska, Malgorzata; Pron, Adam |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2690 - 2700 |
| a | 5.8286 ± 0.0002 Å |
| b | 22.7537 ± 0.0009 Å |
| c | 19.7775 ± 0.0007 Å |
| α | 90° |
| β | 94.418 ± 0.004° |
| γ | 90° |
| Cell volume | 2615.14 ± 0.17 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0853 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0555 |
| Weighted residual factors for all reflections included in the refinement | 0.0607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.82 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180386 (current) | 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. |
7205533.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205533.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205533.cif |
| 14725 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205533 via cif-deposit CGI script. |
7205533.cif |
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Users of the data should acknowledge the original authors of the
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