Crystallography Open Database

Information card for entry 4124749

Preview

Coordinates	4124749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C161 H104 B3 Br2 Cl2 F72 Fe2 N10 O2
Calculated formula	C161 H104 B3 Br2 Cl2 F72 Fe2 N10 O2
Title of publication	Electron Hopping through Double-Exchange Coupling in a Mixed-Valence Diiminobenzoquinone-Bridged Fe2 Complex.
Authors of publication	Gaudette, Alexandra I.; Jeon, Ie-Rang; Anderson, John S.; Grandjean, Fernande; Long, Gary J.; Harris, T. David
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	39
Pages of publication	12617 - 12626
a	16.461 ± 0.006 Å
b	23.978 ± 0.009 Å
c	46.22 ± 0.02 Å
α	74.978 ± 0.012°
β	89.07 ± 0.015°
γ	71.113 ± 0.009°
Cell volume	16625 ± 11 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2146
Residual factor for significantly intense reflections	0.1286
Weighted residual factors for significantly intense reflections	0.2952
Weighted residual factors for all reflections included in the refinement	0.3524
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
170018 (current)	2015-11-05	cif/ Adding structures of 4124749 via cif-deposit CGI script.	4124749.cif