Crystallography Open Database

Information card for entry 4121300

Preview

Structure parameters

Formula	C17 H20 S2 Si
Calculated formula	C17 H20 S2 Si
SMILES	[Si]1(CCC1)(c1ccc(SC)cc1)c1ccc(SC)cc1
Title of publication	Silicon Ring Strain Creates High-Conductance Pathways in Single-Molecule Circuits
Authors of publication	Timothy A. Su; Jonathan R. Widawsky; Haixing Li; Rebekka S. Klausen; James L. Leighton; Michael L. Steigerwald; Latha Venkataraman; Colin Nuckolls
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18331 - 18334
a	28.882 ± 0.003 Å
b	7.1096 ± 0.0006 Å
c	8.0556 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1654.1 ± 0.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121300.cif
179015	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121300.cif
107497	2014-03-19	cif/ Adding structures of 4121300 via cif-deposit CGI script.	4121300.cif