Crystallography Open Database

Information card for entry 1513351

Preview

Coordinates	1513351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61.2 H85.4 Cl10 Fe2 Li2 N4 O10.3
Calculated formula	C48 H60 Cl10 Fe2 Li2 N4 O7
SMILES	[Fe]123([Cl]4[Fe]5678[O]([Li]49[O]4CCCC4)c4c(cc(Cl)cc4Cl)C[N]5(Cc4c([O]57)c(Cl)cc(Cl)c4)CC[N]6(C)C)([Cl]84)[O](c6c(Cl)cc(Cl)cc6C[N]2(Cc2c([O]19)c(Cl)cc(Cl)c2)CC[N]3(C)C)[Li]45[O]1CCCC1.O1CCCC1
Title of publication	Single Component Iron Catalysts for Atom Transfer and Organometallic Mediated Radical Polymerizations: Mechanistic Studies and Reaction Scope
Authors of publication	Allan, Laura E. N.; MacDonald, Jarret P.; Nichol, Gary S.; Shaver, Michael P.
Journal of publication	Macromolecules
Year of publication	2014
Journal volume	47
Journal issue	4
Pages of publication	1249
a	13.7729 ± 0.0004 Å
b	23.7241 ± 0.0013 Å
c	21.6192 ± 0.0006 Å
α	90°
β	101.647 ± 0.003°
γ	90°
Cell volume	6918.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1164
Residual factor for significantly intense reflections	0.0895
Weighted residual factors for significantly intense reflections	0.2464
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1513351.cif
104083	2014-03-10	cif/ Adding structures of 1513351 via cif-deposit CGI script.	1513351.cif