5H, 10H-dithiolo[2,3-b][2,5]benzodithiocine-2-thione [low temperature (150 K) P monoclinic form]
Formula
C11 H8 S5
Calculated formula
C11 H8 S5
SMILES
S=C1SC2SCc3ccccc3CSC=2S1
Title of publication
Crystallographic and molecular mechanics investigation of an order‒disorder transition and dimorphism in 5<i>H</i>,10<i>H</i>-dithiolo[2,3-<i>b</i>]-2,5-benzodithiocine-2-thione
Authors of publication
Chohan, Zahid H.; Harrison, William T. A.; Howie, R. Alan; Milne, Bruce F.; Wardell, James L.
Journal of publication
Acta Crystallographica Section B
Year of publication
2000
Journal volume
56
Journal issue
6
Pages of publication
1011 - 1017
a
11.929 ± 0.0002 Å
b
11.7639 ± 0.0002 Å
c
9.0612 ± 0.0002 Å
α
90°
β
103.95 ± 0.001°
γ
90°
Cell volume
1234.07 ± 0.04 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/a 1
Hall space group symbol
-P 2yab
Residual factor for all reflections
0.0328
Residual factor for significantly intense reflections
0.0278
Weighted residual factors for significantly intense reflections
0.0687
Weighted residual factors for all reflections included in the refinement
0.0712
Goodness-of-fit parameter for all reflections included in the refinement
