Crystallography Open Database

Information card for entry 4337020

Preview

Coordinates	4337020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H14 F4 Fe N4 S10
Calculated formula	C32 H14 F4 Fe N4 S10
SMILES	S1C2=C(SC(S2)=C2S[c]34[Fe]56789%10%11([cH]%12[cH]%10[c]5(S2)[cH]7[cH]%11%12)[cH]3[cH]6[cH]8[cH]49)SC1=C1SC(=C(S1)SC)SC.FC1C(C(F)=C(F)C(=C(C#N)C#N)C=1F)=C(C#N)C#N
Title of publication	Substituent-Dependent Spin-Density Distribution and Coexistence of Fe 3d and π Spins on Ferrocene-Tetrathiafulvalene Hybrids
Authors of publication	Tetsuro Kusamoto; Hiroshi Nishihara; Reizo Kato
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13809 - 13811
a	10.408 ± 0.006 Å
b	10.656 ± 0.007 Å
c	14.902 ± 0.009 Å
α	96.92 ± 0.012°
β	91.646 ± 0.012°
γ	93.844 ± 0.011°
Cell volume	1635.9 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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 all reflections	0.176
Residual factor for significantly intense reflections	0.0861
Weighted residual factors for significantly intense reflections	0.1977
Weighted residual factors for all reflections included in the refinement	0.2651
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337020.cif
103086	2014-02-25	cif/ Adding structures of 4337020 via cif-deposit CGI script.	4337020.cif