Crystallography Open Database

Information card for entry 4078096

Preview

Coordinates	4078096.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<b>[Fe~2~Cl~2~(μ-Cl)~2~(IPr^Cl^)~2~]</b> ?
Formula	C60 H74 Cl8 Fe2 N4
Calculated formula	C60 H74 Cl8 Fe2 N4
SMILES	C1(N(C(=C(N1c1c(cccc1C(C)C)C(C)C)Cl)Cl)c1c(cccc1C(C)C)C(C)C)=[Fe]1([Cl][Fe](=C2N(C(=C(N2c2c(cccc2C(C)C)C(C)C)Cl)Cl)c2c(cccc2C(C)C)C(C)C)([Cl]1)Cl)Cl.c1ccccc1
Title of publication	Complexes of Iron(II) and Iron(III) Containing Aryl-Substituted N-Heterocyclic Carbene Ligands
Authors of publication	Przyojski, Jacob A.; Arman, Hadi D.; Tonzetich, Zachary J.
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3264
a	11.0066 ± 0.001 Å
b	17.7366 ± 0.0019 Å
c	16.2355 ± 0.0016 Å
α	90°
β	94.919 ± 0.007°
γ	90°
Cell volume	3157.8 ± 0.5 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
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	0.0339
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178669 (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 4/07/80.	4078096.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078096.cif
57701	2012-05-18	cif/ Adding structures of 4078092, 4078093, 4078094, 4078095, 4078096, 4078097, 4078098 via cif-deposit CGI script.	4078096.cif