Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7114824
Preview
| Coordinates | 7114824.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H24 Cl4 Fe S16 |
|---|---|
| Calculated formula | C24 H24 Cl4 Fe S16 |
| SMILES | [Fe](Cl)(Cl)(Cl)[Cl-].S1CCCSC1=C1SC2SC(=C3SCCCS3)SC=2S1.S1CCCSC1=C1SC2SC(SC=2S1)=C1SCCCS1 |
| Title of publication | The crystal structure and physical properties of β-(BDA-TTP)2FeCl4 [BDA-TTP = 2,5-bis(1,3-dithian-2-ylidene)-1,3,4,6-tetrathiapentalene] |
| Authors of publication | Yamada, Jun-ichi; Toita, Takashi; Akutsu, Hiroki; Nakatsuji, Shin’ichi; Nishikawa, Hiroyuki; Ikemoto, Isao; Kikuchi, Koichi |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 24 |
| Pages of publication | 2538 |
| a | 12.452 ± 0.007 Å |
| b | 38.72 ± 0.01 Å |
| c | 7.731 ± 0.004 Å |
| α | 90° |
| β | 91.17 ± 0.04° |
| γ | 90° |
| Cell volume | 3727 ± 3 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.036 |
| Goodness-of-fit parameter for all reflections | 2.289 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.29 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoK?a |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7114824.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7114824.cif |
| 118359 | 2014-06-30 | cif/ Adding structures of 7114824, 7114825 via cif-deposit CGI script. |
7114824.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.