Crystallography Open Database

Information card for entry 4117655

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Structure parameters

Formula	C22 H38 S2 Si4
Calculated formula	C22 H38 S2 Si4
SMILES	C[Si](c1ccc(cc1)SC)(C)[Si](C)(C)[Si](C)(C)[Si](c1ccc(cc1)SC)(C)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	12.5452 ± 0.0009 Å
b	7.8373 ± 0.0006 Å
c	14.285 ± 0.001 Å
α	90°
β	90.257 ± 0.004°
γ	90°
Cell volume	1404.49 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.047
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4117655.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.	4117655.cif
74776	2013-03-03	cif/ Adding structures of 4117655 via cif-deposit CGI script.	4117655.cif