Crystallography Open Database

Information card for entry 4109807

Preview

Coordinates	4109807.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Me4N]Fe(NS3)(NO)]
Chemical name	tetramethylammonium iron-tri-(2-thiobenzyl)aminenitrosyl
Formula	C26 H34 Fe N3 O2 S3
Calculated formula	C26 H34 Fe N3 O2 S3
Title of publication	Electronic Structure and FeNO Conformation of Nonheme Iron-Thiolate-NO Complexes: An Experimental and DFT Study
Authors of publication	Jeanet Conradie; Duncan A. Quarless; Hua-Fen Hsu; Todd C. Harrop; Stephen J. Lippard; Stephen A. Koch; Abhik Ghosh
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10446 - 10456
a	16.748 ± 0.002 Å
b	10.335 ± 0.002 Å
c	17.844 ± 0.002 Å
α	90°
β	114.051 ± 0.001°
γ	90°
Cell volume	2820.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1294
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1493
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178844 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/98.	4109807.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109807.cif
58585	2012-05-29	cif/ Adding structures of 4109807 via cif-deposit CGI script.	4109807.cif