Crystallography Open Database

Information card for entry 4331702

Preview

Coordinates	4331702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44 Cl4 Fe N4
Calculated formula	C39 H44 Cl4 Fe N4
SMILES	[Fe]1(Nc2c(Cl)cccc2Cl)(Nc2c(Cl)cccc2[Cl]1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(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	10.2812 ± 0.0014 Å
b	22.888 ± 0.003 Å
c	16.865 ± 0.002 Å
α	90°
β	99.463 ± 0.003°
γ	90°
Cell volume	3914.6 ± 0.9 Å³
Cell temperature	132 ± 2 K
Ambient diffraction temperature	132 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0903
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
179420 (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 4/33/17.	4331702.cif
97815	2014-01-29	cif/ Adding structures of 4331702 via cif-deposit CGI script.	4331702.cif