Crystallography Open Database

Information card for entry 4332556

Preview

Coordinates	4332556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 Fe N3 O2 P2 S2
Calculated formula	C39 H36 Fe N3 O2 P2 S2
SMILES	[Fe]1(SCCCS1)(N=O)N=O.[P+](N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Transformation and Structural Discrimination between the Neutral {Fe(NO)2}10Dinitrosyliron Complexes (DNICs) and the Anionic/Cationic {Fe(NO)2}9DNICs
Authors of publication	Hung, Mu-Cheng; Tsai, Ming-Che; Lee, Gene-Hsiang; Liaw, Wen-Feng
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	15
Pages of publication	6041 - 6047
a	9.0487 ± 0.0007 Å
b	11.9775 ± 0.0009 Å
c	18.307 ± 0.0014 Å
α	71.703 ± 0.002°
β	81.308 ± 0.002°
γ	82.005 ± 0.002°
Cell volume	1853.3 ± 0.2 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179428 (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 4/33/25.	4332556.cif
98385	2014-01-30	cif/ Adding structures of 4332556 via cif-deposit CGI script.	4332556.cif