Crystallography Open Database

Information card for entry 1552255

Preview

Coordinates	1552255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H57 F12 Fe N6 O5 S Sb2
Calculated formula	C36 H57 F12 Fe N6 O5 S Sb2
SMILES	C1C[N]23CC[N]45CC[N]1(C)[Fe]35([n]1c(C2)cccc1)(NS(=O)(=O)c1ccc(C)cc1)[n]1ccccc1C4.CCOCC.C(=O)(C)C.C(=O)(C)C.[F-][Sb](F)(F)(F)(F)F.[F-][Sb](F)(F)(F)(F)F
Title of publication	Octahedral Iron (IV)-Tosylimido Complexes Exhibiting Single Electron-Oxidation Reactivity
Authors of publication	Sabenya, Gerard; Gamba, Ilaria; Gomez, Laura; Clémancey, Martin; Frisch, Jonathan; Klinker, Erik; Blondin, Geneviève; Torelli, Stephane; Que, Lawrence; Martin-Diaconescu, Vlad; Latour, Jean-Marc; Lloret Fillol, Julio; Costas, Miquel
Journal of publication	Chemical Science
Year of publication	2019
a	8.5051 ± 0.0016 Å
b	38.523 ± 0.006 Å
c	14.211 ± 0.002 Å
α	90°
β	100.466 ± 0.006°
γ	90°
Cell volume	4578.7 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1015
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

Version history

Revision	Date	Message	Files
217625 (current)	2019-08-21	cif/ Adding structures of 1552255 via cif-deposit CGI script.	1552255.cif