Crystallography Open Database

Information card for entry 4087814

Preview

Coordinates	4087814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 Fe Si
Calculated formula	C21 H28 Fe Si
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)[Si](C1C=CCC=C1)(C(C)(C)C)C
Title of publication	The Cyclohexadienyl-Leaving-Group Approach toward Donor-Stabilized Silylium Ions
Authors of publication	Simonneau, Antoine; Biberger, Tobias; Oestreich, Martin
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	3927
a	9.4111 ± 0.0003 Å
b	18.4555 ± 0.0005 Å
c	21.4276 ± 0.0008 Å
α	90°
β	93.483 ± 0.003°
γ	90°
Cell volume	3714.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0896
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237016 (current)	2019-11-24	cif/ Adding structures of 4087814 via cif-deposit CGI script.	4087814.cif