Crystallography Open Database

Information card for entry 7117053

Preview

Coordinates	7117053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Fe Si
Calculated formula	C18 H18 Fe Si
SMILES	[Fe]12345678([cH]9[c]%102[c]3([Si](c2c%10cccc2)(C)C)[cH]1[cH]69)[cH]1[cH]7[cH]5[cH]4[cH]81
Title of publication	Enantioselective synthesis of planar-chiral benzosiloloferrocenes by Rh-catalyzed intramolecular C-H silylation
Authors of publication	Takanori Shibata; Tsubasa Shizuno; Tomoya Sasaki
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7802
a	9.6741 ± 0.0004 Å
b	10.9465 ± 0.0006 Å
c	29.0292 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3074.1 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	0.882
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180284 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117053.cif
135380	2015-04-27	cif/ Adding structures of 7117053 via cif-deposit CGI script.	7117053.cif