Crystallography Open Database

Information card for entry 4079077

Preview

Coordinates	4079077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 Fe O3 Si2
Calculated formula	C21 H36 Fe O3 Si2
SMILES	[Fe]12345678([c]9([c]1([c]2([c]3([Si](C)(C)C)[cH]49)O)C(OCC)OCC)[Si](C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	(“Ferrocene-salaldiminato”)zirconium Complexes for Ethylene Polymerization Catalysis: The Role of the Bulky Substituents
Authors of publication	Wang, Xiaowu; Fröhlich, Roland; Daniliuc, Constantin G.; Rieger, Bernhard; Jonovic, Aleksandra; Kehr, Gerald; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	19
Pages of publication	6741
a	10.0606 ± 0.0002 Å
b	12.4205 ± 0.0002 Å
c	19.4302 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2427.95 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
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	0.0668
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1068
Goodness-of-fit parameter for all reflections included in the refinement	1.12
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
178679 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/90.	4079077.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079077.cif
72313	2013-01-21	cif/ Adding structures of 4079077 via cif-deposit CGI script.	4079077.cif