Crystallography Open Database

Information card for entry 4110042

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Coordinates	4110042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H14 Br4 Cl Fe O6 S8 Se4
Calculated formula	C23 H14 Br4 Cl Fe O6 S8 Se4
SMILES	Br[Fe](Br)(Br)[Br-].[Se]1C([Se]C=C1)=C1SC(SC1=O)=C1SC2=C(S1)OCCO2.[Se]1C([Se]C=C1)=C1SC(SC1=O)=C1SC2=C(S1)OCCO2.ClCCCl
Title of publication	An Antiferromagnetic Molecular Metal Based on a New Bent-Donor Molecule
Authors of publication	Xunwen Xiao; Toshiki Hayashi; Hideki Fujiwara; Toyonari Sugimoto; Satoru Noguchi; Yufeng Weng; Harukazu Yoshino; Keizo Murata; Hiroko Aruga Katori
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12618 - 12619
a	7.0064 ± 0.0009 Å
b	13.373 ± 0.001 Å
c	21.334 ± 0.003 Å
α	107.146 ± 0.003°
β	98.682 ± 0.004°
γ	92.615 ± 0.005°
Cell volume	1879.6 ± 0.4 Å³
Cell temperature	296.1 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 significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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