Crystallography Open Database

Information card for entry 4124748

Preview

Coordinates	4124748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C128.07 H90.04 B2 Br2 F48 Fe2 N10 O2
Calculated formula	C128 H90 B2 Br2 F48 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	12.2741 ± 0.0005 Å
b	20.2397 ± 0.0008 Å
c	26.233 ± 0.001 Å
α	88.986 ± 0.002°
β	88.42 ± 0.002°
γ	78.267 ± 0.002°
Cell volume	6377.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1076
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.2418
Weighted residual factors for all reflections included in the refinement	0.2594
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
170017 (current)	2015-11-05	cif/ Adding structures of 4124748 via cif-deposit CGI script.	4124748.cif