Crystallography Open Database

Information card for entry 4337198

Preview

Coordinates	4337198.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[PPh4][Fe(PS3")(CH3CN)]
Formula	C65 H56 Fe N5 O P2 S3 Si3
Calculated formula	C65 H56 Fe N5 O P2 S3 Si3
SMILES	[Fe]123([P](c4cccc([Si](C)(C)C)c4S1)(c1cccc([Si](C)(C)C)c1S2)c1cccc([Si](C)(C)C)c1S3)[N]#CC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O(CC)CCCC#N.CC#N.N#CC.N#CC
Title of publication	Catalytic Reduction of Hydrazine to Ammonia by a Mononuclear Iron(II) Complex on a Tris(thiolato)phosphine Platform.
Authors of publication	Chang, Ya-Ho; Chan, Pooi-Mun; Tsai, Yi-Fang; Lee, Gene-Hsiang; Hsu, Hua-Fen
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	664 - 666
a	14.51 ± 0.002 Å
b	14.941 ± 0.002 Å
c	17.181 ± 0.004 Å
α	101.266 ± 0.003°
β	99.829 ± 0.003°
γ	112.01 ± 0.002°
Cell volume	3262.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1384
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.203
Weighted residual factors for all reflections included in the refinement	0.2352
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
179474 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/71.	4337198.cif
106201	2014-03-15	cif/ Adding structures of 4337198, 4337199, 4337200 via cif-deposit CGI script.	4337198.cif