Information card for entry 2100450
Common name |
1,2,4,5-tetrachlorobenzene - beta polymorph |
Chemical name |
1,2,4,5-tetrachlorobenzene |
Formula |
C6 Cl4 D2 |
Calculated formula |
C6 Cl4 D2 |
SMILES |
Clc1c(c(Cl)c(Cl)c(c1Cl)[2H])[2H] |
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 |
3.78988 ± 0.00004 Å |
b |
10.50328 ± 0.00005 Å |
c |
9.56244 ± 0.00003 Å |
α |
90° |
β |
99.7184 ± 0.0006° |
γ |
90° |
Cell volume |
375.182 ± 0.005 Å3 |
Cell temperature |
150 ± 2 K |
Ambient diffraction temperature |
150 ± 2 K |
Number of distinct elements |
3 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Goodness-of-fit parameter for all reflections |
1.324 |
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/2100450.html