Crystallography Open Database

Information card for entry 4111709

Preview

Coordinates	4111709.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6(2)
Formula	C62 H94 Fe2 N4 O
Calculated formula	C62 H94 Fe2 N4 O
SMILES	[Fe]123(N(c4c(cccc4C(C)C)C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)[Fe]1(N(c4c(C(C)C)cccc4C(C)C)C(=CC(=[N]1c1c(C(C)C)cccc1C(C)C)C)C)([H]2)[H]3.O(CC)CC
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	11.5959 ± 0.0015 Å
b	18.315 ± 0.002 Å
c	28.59 ± 0.004 Å
α	90°
β	98.87 ± 0.002°
γ	90°
Cell volume	5999.3 ± 1.3 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	0.2056
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1954
Weighted residual factors for all reflections included in the refinement	0.2344
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4111709.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111709.cif
63313	2012-07-26	cif/ Adding structures of 4111709 via cif-deposit CGI script.	4111709.cif