Crystallography Open Database

Information card for entry 4132441

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Coordinates	4132441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NMe4)2CAFeCl2_100K
Formula	C14 H24 Cl4 Fe N2 O4
Calculated formula	C14 H24 Cl4 Fe N2 O4
Title of publication	A Ferric Semiquinoid Single-Chain Magnet via Thermally-Switchable Metal-Ligand Electron Transfer.
Authors of publication	DeGayner, Jordan A.; Wang, Kunyu; Harris, T. David
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	21
Pages of publication	6550 - 6553
a	16.1004 ± 0.0014 Å
b	9.3394 ± 0.0008 Å
c	13.8165 ± 0.0013 Å
α	90°
β	104.971 ± 0.005°
γ	90°
Cell volume	2007 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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