Crystallography Open Database

Information card for entry 4078093

Preview

Coordinates	4078093.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	<b>[Fe~2~Cl~2~(μ-Cl)~2~(IMes)~2~]</b> ?
Formula	C42 H48 Cl4 Fe2 N4
Calculated formula	C42 H48 Cl4 Fe2 N4
SMILES	C1N(c2c(cc(cc2C)C)C)C(=[Fe]2([Cl][Fe](=C3N(C=CN3c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)([Cl]2)Cl)Cl)N(C=1)c1c(cc(cc1C)C)C
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	11.3358 ± 0.0012 Å
b	17.994 ± 0.002 Å
c	11.2776 ± 0.0013 Å
α	90°
β	115.592 ± 0.008°
γ	90°
Cell volume	2074.7 ± 0.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	4078093.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078093.cif
57701	2012-05-18	cif/ Adding structures of 4078092, 4078093, 4078094, 4078095, 4078096, 4078097, 4078098 via cif-deposit CGI script.	4078093.cif