Crystallography Open Database

Information card for entry 4109808

Preview

Coordinates	4109808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fe(PS3*)(NO)
Chemical name	tris(3-phenyl-2-phenylthiolate)phosphine Iron nitrosyl
Formula	C36 H24 Fe N O P S3
Calculated formula	C36 H24 Fe N O P S3
SMILES	[Fe]123(Sc4c([P]3(c3c(S1)c(ccc3)c1ccccc1)c1c(S2)c(ccc1)c1ccccc1)cccc4c1ccccc1)N=O
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	17.59 ± 0.001 Å
b	17.765 ± 0.001 Å
c	19.847 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6201.9 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	273.2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0242
Goodness-of-fit parameter for significantly intense reflections	2.237
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
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.	4109808.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109808.cif
58586	2012-05-29	cif/ Adding structures of 4109808 via cif-deposit CGI script.	4109808.cif