Crystallography Open Database

Information card for entry 4344578

Preview

Coordinates	4344578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H66 F6 Fe2 N8 O6 S6
Calculated formula	C70 H66 F6 Fe2 N8 O6 S6
SMILES	c12c(C=[N]3c4c([S]5[Fe]3([S]1C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)[S]1c3c([N]6=Cc7c(cccc7)[S](C)[Fe]516(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C)cccc3)cccc4)cccc2.FC(F)(S(=O)(=O)[O-])F.N#CC.FC(F)(F)S(=O)(=O)[O-].N#CC
Title of publication	Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New Monoanionic SNS Thiolate Ligand.
Authors of publication	Das, Uttam K.; Daifuku, Stephanie L.; Gorelsky, Serge I.; Korobkov, Ilia; Neidig, Michael L.; Le Roy, Jennifer J.; Murugesu, Muralee; Baker, R. Tom
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	2
Pages of publication	987 - 997
a	12.5719 ± 0.0005 Å
b	18.9447 ± 0.0007 Å
c	15.7164 ± 0.0006 Å
α	90°
β	104.826 ± 0.0018°
γ	90°
Cell volume	3618.6 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
175510 (current)	2016-02-04	cif/ Adding structures of 4344578 via cif-deposit CGI script.	4344578.cif