Crystallography Open Database

Information card for entry 7054198

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Structure parameters

Formula	C28 H46 Se2 Si2
Calculated formula	C28 H46 Se2 Si2
SMILES	c1(c([Se]CCCCCC)cc(c(c1)[Se]CCCCCC)C#C[Si](C)(C)C)C#C[Si](C)(C)C
Title of publication	Multigram synthesis of bis[(trimethylsilyl)ethynyl]benzenes suitable for post-polymerization modification
Authors of publication	Glöcklhofer, Florian; Lumpi, Daniel; Stöger, Berthold; Fröhlich, Johannes
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	6
Pages of publication	2229
a	27.0042 ± 0.0005 Å
b	6.2978 ± 0.0016 Å
c	19.0383 ± 0.0012 Å
α	90°
β	102.186 ± 0.0014°
γ	90°
Cell volume	3164.8 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for significantly intense reflections	2
Goodness-of-fit parameter for all reflections included in the refinement	1.74
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7054198.cif
180095	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/41.	7054198.cif
114006	2014-05-20	cif/ Adding structures of 7054197, 7054198, 7054199 via cif-deposit CGI script.	7054198.cif