Crystallography Open Database

Information card for entry 7200912

7200911 << 7200912 >> 7200913

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Coordinates	7200912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br4 Fe O2 S7
Calculated formula	C14 H10 Br4 Fe O2 S7
SMILES	Br[Fe](Br)(Br)[Br-].S1C(SC2=C1OCCO2)=C1SC(C(=S)S1)=C1SC2=C(S1)CCC2
Title of publication	Antiferromagnetic ordering of the FeBr4− d-spins via strong π‒d interaction in a semiconducting EDT-CP-TTFVS·FeBr4 salt
Authors of publication	Shao, Xiangfeng; Yamaji, Yuhta; Sugimoto, Toyonari
Journal of publication	Journal of Materials Chemistry
Year of publication	2009
Journal volume	19
Journal issue	22
Pages of publication	3688
a	7.614 ± 0.0015 Å
b	9.4388 ± 0.0018 Å
c	17.891 ± 0.004 Å
α	101.101 ± 0.004°
β	95.706 ± 0.004°
γ	107.744 ± 0.004°
Cell volume	1184.4 ± 0.4 Å³
Cell temperature	298.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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