Crystallography Open Database

Information card for entry 1556745

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Structure parameters

Formula	C22 H38 S2 Si2
Calculated formula	C22 H38 S2 Si2
SMILES	S(/C(=C\C#C[Si](C)(C)C(C)(C)C)/C(=C/C#C[Si](C)(C)C(C)(C)C)SC)C
Title of publication	Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.
Authors of publication	Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes
Journal of publication	IUCrJ
Year of publication	2015
Journal volume	2
Journal issue	Pt 5
Pages of publication	584 - 600
a	7.7849 ± 0.0004 Å
b	10.5146 ± 0.0005 Å
c	31.2712 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2559.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.04
Goodness-of-fit parameter for significantly intense reflections	2.75
Goodness-of-fit parameter for all reflections included in the refinement	2.72
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556745.cif
245729	2019-12-25	cif/ Adding structures of 1556736, 1556737, 1556738, 1556739, 1556740, 1556741, 1556742, 1556743, 1556744, 1556745, 1556746 via cif-deposit CGI script.	1556745.cif