Crystallography Open Database

Information card for entry 4116577

Preview

Coordinates	4116577.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(OTf)(TC-5,5)] (2)
Formula	C25 H30 F3 Fe N4 O3 S
Calculated formula	C25 H30 F3 Fe N4 O3 S
SMILES	FC(F)(F)S(=O)(=O)O[Fe]123[N]4=C5C=CC=CC=C5N1CCCCC[N]2=C1C=CC=CC=C1N3CCCCC4
Title of publication	NO Disproportionation Reactivity of Fe Tropocoronand Complexes
Authors of publication	Katherine J. Franz; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	10504 - 10512
a	15.4688 ± 0.0002 Å
b	9.4959 ± 0.0002 Å
c	18.5944 ± 0.0002 Å
α	90°
β	113.551 ± 0.001°
γ	90°
Cell volume	2503.83 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.097
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1434
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178936 (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 4/11/65.	4116577.cif
72703	2013-01-26	cif/ Adding structures of 4116577 via cif-deposit CGI script.	4116577.cif