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Information card for entry 4020083
Preview
| Coordinates | 4020083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (4,4'-H~4~Bim)(TCNQ)~3~(H~2~O)~2~ |
|---|---|
| Chemical name | Di-protonated 4,4'-Biimidazolium tetracyanoquinodimethide complex |
| Formula | C42 H24 N16 O2 |
| Calculated formula | C42 H24 N16 O2 |
| Title of publication | Hydrogen-Bonded Networks in Organic Conductors: Crystal Structures and Electronic Properties of Charge-Transfer Salts of Tetracyanoquinodimethane with 4,4'-Biimidazolium having Multi Protonated States |
| Authors of publication | Yasushi Morita; Tsuyoshi Murata; Kozo Fukui; Satoru Yamada; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Hiroshi Kitagawa; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2005 |
| Journal volume | 70 |
| Pages of publication | 2739 - 2744 |
| a | 7.0007 ± 0.0009 Å |
| b | 11.1965 ± 0.0015 Å |
| c | 11.5453 ± 0.0017 Å |
| α | 92.422 ± 0.008° |
| β | 96.659 ± 0.01° |
| γ | 90.102 ± 0.005° |
| Cell volume | 898 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1137 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1797 |
| Weighted residual factors for all reflections included in the refinement | 0.2243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
4020083.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4020083.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020083.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020083.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. |
4020083.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/' |
4020083.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020083.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. |
4020083.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) |
4020083.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.