Crystallography Open Database

Information card for entry 4072879

Preview

Coordinates	4072879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H6 Fe2 O8 S2
Calculated formula	C8 H6 Fe2 O8 S2
SMILES	C(#[O])[Fe]12(C#[O])(C#[O])[S](CO)[Fe]2(C#[O])(C#[O])(C#[O])[S]1CO
Title of publication	Studies on the Condensation Pathway to and Properties of Diiron Azadithiolate Carbonyls.
Authors of publication	Stanley, Jane L.; Rauchfuss, Thomas B.; Wilson, Scott R.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	8
Pages of publication	1907 - 1911
a	8.828 ± 0.003 Å
b	12.874 ± 0.005 Å
c	13.045 ± 0.005 Å
α	97.935 ± 0.006°
β	101.023 ± 0.006°
γ	94.432 ± 0.006°
Cell volume	1433.1 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1672
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.63
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.	4072879.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4072879.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4072879.cif
46051	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4072879 via cif-deposit CGI script.	4072879.cif