Crystallography Open Database

Information card for entry 7037707

Preview

Coordinates	7037707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H22 Cl2 Fe N2 O S
Calculated formula	C14 H22 Cl2 Fe N2 O S
SMILES	[Fe]1(Cl)(Cl)[N]2(CCOCC2)CC[NH]1CCSc1ccccc1
Title of publication	First-row transition metal complexes of ENENES ligands: the ability of the thioether donor to impact the coordination chemistry.
Authors of publication	Dub, Pavel A.; Scott, Brian L.; Gordon, John C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	4
Pages of publication	1560 - 1571
a	7.0525 ± 0.0006 Å
b	21.2477 ± 0.0019 Å
c	23.0147 ± 0.0017 Å
α	90°
β	90.269 ± 0.004°
γ	90°
Cell volume	3448.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0504
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	1.163
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
176028 (current)	2016-02-05	cif/ Updating files of 7037703, 7037704, 7037705, 7037706, 7037707 Original log message: Adding full bibliography for 7037703--7037707.cif.	7037707.cif
171675	2015-12-22	cif/ Adding structures of 7037703, 7037704, 7037705, 7037706, 7037707 via cif-deposit CGI script.	7037707.cif