Crystallography Open Database

Information card for entry 1513722

Preview

Coordinates	1513722.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23.5 H56 Si6
Calculated formula	C24 H56 Si6
SMILES	[Si]1([Si](C)(C)C)([Si](C)(C)C)C(=C([Si]([Si](C)(C)C)([Si](C)(C)C)C(=C1CC)CC)CC)CC
Title of publication	1,4-Disilacyclohexa-2,5-diene: a molecular building block that allows for remarkably strong neutral cyclic cross-hyperconjugation
Authors of publication	Tibbelin, Julius; Wallner, Andreas; Emanuelsson, Rikard; Heijkenskjöld, Filip; Rosenberg, Martin; Yamazaki, Kaoru; Nauroozi, Djawed; Karlsson, Leif; Feifel, Raimund; Pettersson, Roland; Baumgartner, Judith; Ott, Sascha; Ottosson, Henrik
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	360
a	17.135 ± 0.003 Å
b	9.4044 ± 0.0019 Å
c	20.723 ± 0.004 Å
α	90°
β	101.54 ± 0.03°
γ	90°
Cell volume	3271.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0332
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1513722.cif
105117	2014-03-11	cif/ Adding structures of 1513722 via cif-deposit CGI script.	1513722.cif