Crystallography Open Database

Information card for entry 4102728

Preview

Coordinates	4102728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Fe2 P S
Calculated formula	C30 H27 Fe2 P S
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82/C=C\P(/C=C\[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)(c1ccccc1)=S
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	7.519 ± 0.003 Å
b	23.234 ± 0.009 Å
c	28.731 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	5019 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.2066
Weighted residual factors for all reflections included in the refinement	0.2146
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	4102728.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102728.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102728.cif
25645	2011-09-13	../uploads/cif-deposit/cod/cif Adding structures of 4102728 via cif-deposit CGI script.	4102728.cif