Crystallography Open Database

Information card for entry 4331695

Preview

Coordinates	4331695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 Cl4 Fe N6
Calculated formula	C34 H48 Cl4 Fe N6
SMILES	[Fe](Nc1c(Cl)cccc1Cl)(Nc1c(Cl)cccc1Cl)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
Title of publication	Monomeric Bis(anilido)iron(II) Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Characterization, and Redox Reactivity toward Aryl Halides
Authors of publication	Xiaojie Wang; Zhenbo Mo; Jie Xiao; Liang Deng
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	59 - 65
a	10.7209 ± 0.0009 Å
b	12.1844 ± 0.001 Å
c	15.3546 ± 0.0013 Å
α	96.194 ± 0.001°
β	102.035 ± 0.002°
γ	106.672 ± 0.001°
Cell volume	1848.8 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331695.cif
97811	2014-01-29	cif/ Adding structures of 4331695 via cif-deposit CGI script.	4331695.cif