Information card for entry 2207143
Chemical name |
1^1^,1^3^,4^1^,4^3^-Tetrahydro-1,4(4,7)-di(benzo[c]thiophena)cyclohexaphane |
Formula |
C20 H20 S2 |
Calculated formula |
C20 H20 S2 |
SMILES |
S1Cc2c(C1)c1CCc3ccc(CCc2cc1)c1c3CSC1 |
Title of publication |
[2.2]Dihydroisobenzothiophenophane |
Authors of publication |
Kannan, Arunchalam; Dix, Ina; Hopf, Henning; Jones, Peter G. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2005 |
Journal volume |
61 |
Journal issue |
11 |
Pages of publication |
o3562 - o3564 |
a |
10.088 ± 0.002 Å |
b |
10.182 ± 0.002 Å |
c |
15.247 ± 0.002 Å |
α |
86.53 ± 0.02° |
β |
88.44 ± 0.02° |
γ |
89.81 ± 0.02° |
Cell volume |
1562.7 ± 0.5 Å3 |
Cell temperature |
143 ± 2 K |
Ambient diffraction temperature |
143 ± 2 K |
Number of distinct elements |
3 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.058 |
Residual factor for significantly intense reflections |
0.0443 |
Weighted residual factors for significantly intense reflections |
0.0974 |
Weighted residual factors for all reflections included in the refinement |
0.1068 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.015 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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https://www.crystallography.net/2207143.html