Crystallography Open Database

Information card for entry 4117654

Preview

Structure parameters

Formula	C18 H26 S2 Si2
Calculated formula	C18 H26 S2 Si2
SMILES	S(c1ccc(cc1)[Si](C)(C)[Si](C)(C)c1ccc(SC)cc1)C
Title of publication	Conductive Molecular Silicon
Authors of publication	Rebekka S. Klausen; Jonathan R. Widawsky; Michael L. Steigerwald; Latha Venkataraman; Colin Nuckolls
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4541 - 4544
a	9.5692 ± 0.0018 Å
b	13.611 ± 0.003 Å
c	7.5604 ± 0.0014 Å
α	90°
β	92.24 ± 0.003°
γ	90°
Cell volume	984 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117654.cif
178947	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117654.cif
74775	2013-03-03	cif/ Adding structures of 4117654 via cif-deposit CGI script.	4117654.cif