Crystallography Open Database

Information card for entry 4105604

Preview

Coordinates	4105604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H50 Cl3 Fe N3 S
Calculated formula	C40 H50 Cl3 Fe N3 S
SMILES	[Fe]12(Cl)(Sc3ccccc3)[N](=C(C)c3cccc(C(C)=[N]2c2c(cccc2C(C)C)C(C)C)[n]13)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
Title of publication	O2 Activation by Bis(imino)pyridine Iron(II)-Thiolate Complexes
Authors of publication	Yosra M. Badiei; Maxime A. Siegler; David P. Goldberg
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1274 - 1277
a	12.73727 ± 0.00014 Å
b	12.73727 ± 0.00014 Å
c	25.1972 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4087.94 ± 0.09 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105604.html