Crystallography Open Database

Information card for entry 4070521

Preview

Coordinates	4070521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H34 Cl2 Fe2 N S2
Calculated formula	C19 H34 Cl2 Fe2 N S2
SMILES	[Fe]123456([Fe]([S]1CC)([S]2CC)(Cl)Cl)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)C#[N]C(C)(C)C
Title of publication	Synthesis and Reactions of Novel Triply Thiolate-Bridged Diiron Complexes [CpFe(μ2-SR)3FeCp] (Cp*= η5-C5Me5; R = Et, Ph)
Authors of publication	Chen, Yanhui; Zhou, Yuhan; Qu, Jingping
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	4
Pages of publication	666
a	8.9152 ± 0.0003 Å
b	16.2139 ± 0.0004 Å
c	17.5863 ± 0.0006 Å
α	90°
β	103.271 ± 0.002°
γ	90°
Cell volume	2474.22 ± 0.13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
178594 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05.	4070521.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070521.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070521.cif
42535	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070521 via cif-deposit CGI script.	4070521.cif