Crystallography Open Database

Information card for entry 7120665

7120664 << 7120665 >> 7120666

Preview

Coordinates	7120665.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(η^5^-3,4-diphenyl-1-(2,4,6-trimethylphenyl)-2,5-bis(trimethylsilyl)-1-silacyclopentadien-1-yl)-tetrahydrofuran-lithium
Formula	C35 H47 Li O Si3
Calculated formula	C35 H47 Li O Si3
SMILES	[Si]12([C]3([Si](C)(C)C)=[C]4([C]5(=[C]1([Si](C)(C)C)[Li]2345[O]1CCCC1)c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
Title of publication	Planar lithium silolide: Aromaticity, with significant contribution of non-classical resonance structure
Authors of publication	Fekete, Csaba; Kovacs, Ilona; Nyulaszi, Laszlo; Holczbauer, Tamas
Journal of publication	Chem. Commun.
Year of publication	2017
a	11.8347 ± 0.0003 Å
b	19.7159 ± 0.0005 Å
c	14.9148 ± 0.0004 Å
α	90°
β	91.806 ± 0.007°
γ	90°
Cell volume	3478.37 ± 0.16 Å³
Cell temperature	112 ± 2 K
Ambient diffraction temperature	112 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
200911 (current)	2017-09-15	cif/ Adding structures of 7120665 via cif-deposit CGI script.	7120665.cif