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Information card for entry 2011987
Preview
| Coordinates | 2011987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trans-stilbene - 2,2'-(2,3,5,6-tetrafluorobenzene-1,4-diylidene)- propanedinitrile (1/1) |
|---|---|
| Formula | C26 H12 F4 N4 |
| Calculated formula | C26 H12 F4 N4 |
| SMILES | c1(ccccc1)/C=C/c1ccccc1.FC1C(C(F)=C(F)C(C=1F)=C(C#N)C#N)=C(C#N)C#N |
| Title of publication | The charge-transfer complex trans-STB‒TCNQF4 |
| Authors of publication | Sato, Akane; Okada, Mizuho; Saito, Kazuya; Sorai, Michio |
| Journal of publication | Acta Crystallographica Section C Crystal Structure Communications |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 5 |
| Pages of publication | 564 - 565 |
| a | 9.555 ± 0.002 Å |
| b | 6.287 ± 0.002 Å |
| c | 17.295 ± 0.002 Å |
| α | 90° |
| β | 99.99 ± 0.01° |
| γ | 90° |
| Cell volume | 1023.2 ± 0.4 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.087 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246119 (current) | 2019-12-26 | cif/2/01/ (saulius@koala.ibt.lt) After consulting the original publication, adding the correct atomic coordinates for COD 2011987 (https://doi.org/10.1107/S0108270100019454). |
2011987.cif |
| 130149 | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
2011987.cif |
| 125874 | 2014-10-25 | cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page. |
2011987.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2011987.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2011987.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2011987.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2011987.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2011987.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2011987.cif |
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Users of the data should acknowledge the original authors of the
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