Crystallography Open Database

Information card for entry 4308947

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Coordinates	4308947.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(4,5-dibromo-4',5'-ethylenedithiotetrathiafulvalene)2(tetrabromo iron)
Formula	C16 H8 Br8 Fe S12
Calculated formula	C16 H8 Br8 Fe S12
SMILES	C1(=C(SC(S1)=C1SC2=C(S1)SCCS2)Br)Br.Br[Fe](Br)(Br)[Br-].C1(=C(SC(=C2SC3=C(S2)SCCS3)S1)Br)Br
Title of publication	d-Electron-Induced Negative Magnetoresistance of a π-d Interaction System Based on a Brominated-TTF Donor
Authors of publication	Junichi Nishijo; Akira Miyazaki; Toshiaki Enoki; Ryoji Watanabe; Yoshiyuki Kuwatani; Masahiko Iyoda
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	2493 - 2506
a	7.066 ± 0.01 Å
b	13.1 ± 0.02 Å
c	35.65 ± 0.09 Å
α	90.26 ± 0.16°
β	90°
γ	90°
Cell volume	3300 ± 11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 2/b 1 1
Hall space group symbol	-I 2xb
Residual factor for all reflections	0.09
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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