Crystallography Open Database

Information card for entry 4134071

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Coordinates	4134071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl4 Fe2
Calculated formula	C10 H10 Cl4 Fe2
SMILES	[cH]12[cH]3[cH]4[Fe]5678913([cH]1[cH]8[cH]9[cH]7[cH]51)[cH]4[cH]26.Cl[Fe](Cl)(Cl)[Cl-]
Title of publication	Narrow Band Gap Observed in a Molecular Ferroelastic: Ferrocenium Tetrachloroferrate.
Authors of publication	Zhang, Han-Yue; Hu, Chun-Li; Hu, Zhao-Bo; Mao, Jiang-Gao; Song, You; Xiong, Ren-Gen
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.7297 ± 0.0009 Å
b	8.6471 ± 0.0005 Å
c	11.9568 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1419.5 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0834
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.1936
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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