Crystallography Open Database

Information card for entry 7045146

Preview

Coordinates	7045146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Fe N2 O S
Calculated formula	C26 H24 Fe N2 O S
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81c1ccc(NC(=S)NC(=O)c2cc(ccc2)C)cc1C
Title of publication	Synthesis, spectroscopic investigation, and DFT study of N,N'-disubstituted ferrocene-based thiourea complexes as potent anticancer agents.
Authors of publication	Asghar, Faiza; Fatima, Saira; Rana, Sadaf; Badshah, Amin; Butler, Ian S.; Tahir, Muhammad Nawaz
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	6
Pages of publication	1868 - 1878
a	10.4645 ± 0.0007 Å
b	10.7912 ± 0.0008 Å
c	10.9044 ± 0.0008 Å
α	86.572 ± 0.003°
β	70.736 ± 0.002°
γ	67.142 ± 0.003°
Cell volume	1067.83 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
229585 (current)	2019-11-17	cif/ Updating files of 7045146 Original log message: Adding full bibliography for 7045146.cif.	7045146.cif
204506	2017-12-23	cif/ Adding structures of 7045146 via cif-deposit CGI script.	7045146.cif