Crystallography Open Database

Information card for entry 4088953

Preview

Coordinates	4088953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F3 Fe N O2 S
Calculated formula	C20 H18 F3 Fe N O2 S
SMILES	[Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CNC(=O)c1ccc(cc1)SC(F)(F)F)CO)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Synthesis, Characterization, and Biological Activity of Ferrocenyl Analogues of the Anthelmintic Drug Monepantel
Authors of publication	Hess, Jeannine; Patra, Malay; Pierroz, Vanessa; Spingler, Bernhard; Jabbar, Abdul; Ferrari, Stefano; Gasser, Robin B.; Gasser, Gilles
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3369
a	12.805 ± 0.0004 Å
b	6.916 ± 0.0002 Å
c	21.7943 ± 0.0007 Å
α	90°
β	97.946 ± 0.003°
γ	90°
Cell volume	1911.56 ± 0.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0864
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
237899 (current)	2019-11-24	cif/ Adding structures of 4088953, 4088954, 4088955 via cif-deposit CGI script.	4088953.cif