Crystallography Open Database

Information card for entry 4102727

Preview

Coordinates	4102727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Fe2 S
Calculated formula	C24 H22 Fe2 S
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)/C=C/S/C=C/[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91
Title of publication	Diferrocenyl Molecular Wires. The Role of Heteroatom Linkers
Authors of publication	Yu Li; Mira Josowicz; Laren M. Tolbert
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	10374 - 10382
a	26.376 ± 0.003 Å
b	7.7075 ± 0.0008 Å
c	19.705 ± 0.002 Å
α	90°
β	99.155 ± 0.002°
γ	90°
Cell volume	3954.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
178773 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/27.	4102727.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102727.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102727.cif
25644	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102727 via cif-deposit CGI script.	4102727.cif