Crystallography Open Database

Information card for entry 4081743

Preview

Structure parameters

Formula	C20 H20 S2 Si2
Calculated formula	C20 H20 S2 Si2
SMILES	s1c2[Si](c3sc4c(c3[Si](c2c2c1cccc2)(C)C)cccc4)(C)C
Title of publication	Benzo[b]thiophene-Fused Boron and Silicon Ladder Acenes
Authors of publication	Mercier, Lauren G.; Piers, Warren E.; Harrington, Ross W.; Clegg, William
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6820
a	9.3237 ± 0.0005 Å
b	9.2888 ± 0.0005 Å
c	23.0652 ± 0.0016 Å
α	90°
β	92.014 ± 0.005°
γ	90°
Cell volume	1996.4 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081743.cif
178706	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081743.cif
91749	2013-12-13	cif/ Adding structures of 4081743, 4081744, 4081745 via cif-deposit CGI script.	4081743.cif