Crystallography Open Database

Information card for entry 4331693

Preview

Coordinates	4331693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H64 Fe N6
Calculated formula	C40 H64 Fe N6
SMILES	[Fe](Nc1c(cc(cc1C)C)C)(Nc1c(cc(cc1C)C)C)(=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	11.0972 ± 0.0007 Å
b	22.5602 ± 0.0015 Å
c	16.0122 ± 0.0011 Å
α	90°
β	103.916 ± 0.001°
γ	90°
Cell volume	3891.1 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
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	0.0594
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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.	4331693.cif
97809	2014-01-29	cif/ Adding structures of 4331693 via cif-deposit CGI script.	4331693.cif