Crystallography Open Database

Information card for entry 4111712

Preview

Coordinates	4111712.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1(tBupy)
Formula	C38 H54 F Fe N3
Calculated formula	C38 H54 F Fe N3
SMILES	[Fe]1(F)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(cc1)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	8.6321 ± 0.001 Å
b	12.4465 ± 0.0014 Å
c	18.43 ± 0.002 Å
α	92.217 ± 0.002°
β	91.025 ± 0.002°
γ	99.486 ± 0.002°
Cell volume	1951 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0789
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1699
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	4111712.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111712.cif
63316	2012-07-26	cif/ Adding structures of 4111712 via cif-deposit CGI script.	4111712.cif