Crystallography Open Database

Information card for entry 4111711

Preview

Coordinates	4111711.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2(tBupy)
Formula	C44 H66 F Fe N3
Calculated formula	C44 H66 F Fe N3
SMILES	[Fe]1(F)([n]2ccc(C(C)(C)C)cc2)[N](=C(C(C)(C)C)C=C(N1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and Reactivity of Low-Coordinate Iron(II) Fluoride Complexes and Their Use in the Catalytic Hydrodefluorination of Fluorocarbons
Authors of publication	Javier Vela; Jeremy M. Smith; Ying Yu; Nicole A. Ketterer; Christine J. Flaschenriem; Rene J. Lachicotte; Patrick L. Holland
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7857 - 7870
a	13.9028 ± 0.0006 Å
b	20.4954 ± 0.0009 Å
c	18.804 ± 0.0006 Å
α	90°
β	128.169 ± 0.002°
γ	90°
Cell volume	4212.5 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1164
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178888 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/17.	4111711.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111711.cif
63315	2012-07-26	cif/ Adding structures of 4111711 via cif-deposit CGI script.	4111711.cif