Crystallography Open Database

Information card for entry 4088954

Preview

Coordinates	4088954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H34 F6 Fe2 N2 O3 S2
Calculated formula	C40 H34 F6 Fe2 N2 O3 S2
SMILES	[Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CNC(=O)c1ccc(cc1)SC(F)(F)F)COC[c]12[Fe]349%10%11%12%13([c]1([cH]3[cH]4[cH]29)CNC(=O)c1ccc(cc1)SC(F)(F)F)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
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	10.6747 ± 0.0004 Å
b	13.1639 ± 0.0005 Å
c	14.6246 ± 0.0006 Å
α	108.022 ± 0.003°
β	91.905 ± 0.003°
γ	103.904 ± 0.003°
Cell volume	1884.04 ± 0.14 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4088954.cif