Information card for entry 2100448
| Common name |
1,2,4,5-tetrachlorobenzene - alpha polymorph |
| Chemical name |
1,2,4,5-tetrachlorobenzene |
| Formula |
C6 Cl4 D2 |
| Calculated formula |
C6 Cl4 D2 |
| SMILES |
c1(c(Cl)c(c(c(c1[2H])Cl)Cl)[2H])Cl |
| Title of publication |
Single-crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene |
| Authors of publication |
Barnett, Sarah A.; Broder, Charlotte K.; Shankland, Kenneth; David, Bill I. F.; Ibberson, Richard; Tocher, Derek A. |
| Journal of publication |
Acta Crystallographica Section B |
| Year of publication |
2006 |
| Journal volume |
62 |
| Journal issue |
2 |
| Pages of publication |
287 - 295 |
| a |
3.76062 ± 0.00004 Å |
| b |
10.58794 ± 0.00005 Å |
| c |
9.44562 ± 0.00003 Å |
| α |
92.4066 ± 0.0004° |
| β |
98.6978 ± 0.0006° |
| γ |
97.5893 ± 0.0006° |
| Cell volume |
367.779 ± 0.005 Å3 |
| Cell temperature |
2 ± 1 K |
| Ambient diffraction temperature |
2 ± 1 K |
| Number of distinct elements |
3 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Goodness-of-fit parameter for all reflections |
1.317 |
| Diffraction radiation probe |
neutron |
| Diffraction radiation type |
Neutron |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/2100448.html
