Crystallography Open Database

Information card for entry 1556744

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Structure parameters

Formula	C22 H30 O8 S3 Si2
Calculated formula	C22 H30 O8 S3 Si2
SMILES	S1(=O)(=O)C(=C2OCCOC2=C1C(=C\C#C[Si](C)(C)C)\S(=O)(=O)C)/C(=C/C#C[Si](C)(C)C)S(=O)(=O)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	10.5399 ± 0.0004 Å
b	13.8276 ± 0.0005 Å
c	19.9987 ± 0.0008 Å
α	79.94 ± 0.002°
β	84.589 ± 0.002°
γ	89.771 ± 0.002°
Cell volume	2856.81 ± 0.19 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0422
Goodness-of-fit parameter for significantly intense reflections	2.12
Goodness-of-fit parameter for all reflections included in the refinement	1.96
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 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.	1556744.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.	1556744.cif