Crystallography Open Database

Information card for entry 4070520

Preview

Coordinates	4070520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H45 Fe2 S3
Calculated formula	C26 H45 Fe2 S3
SMILES	[Fe]1234567([Fe]89%10%11([S]1CC)([S]2CC)([S]3CC)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]4([c]5([c]6([c]71C)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	10.3794 ± 0.0011 Å
b	17.0781 ± 0.0018 Å
c	15.4868 ± 0.0017 Å
α	90°
β	92.412 ± 0.002°
γ	90°
Cell volume	2742.8 ± 0.5 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0775
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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.	4070520.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070520.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070520.cif
42534	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070520 via cif-deposit CGI script.	4070520.cif