Crystallography Open Database

Information card for entry 4081620

Preview

Coordinates	4081620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Fe N O S
Calculated formula	C18 H17 Fe N O S
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=S)Nc1ccc(cc1)OC)[cH]1[cH]8[cH]7[cH]6[cH]51
Title of publication	Synthesis of Ferrocenyl and Ruthenocenyl Thioamide Derivatives Using a Single-Step Three-Component Reaction
Authors of publication	Patra, Malay; Hess, Jeannine; Konatschnig, Sandro; Spingler, Bernhard; Gasser, Gilles
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	20
Pages of publication	6098
a	13.1758 ± 0.0002 Å
b	13.5806 ± 0.0003 Å
c	8.7585 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1567.2 ± 0.06 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178705 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16.	4081620.cif
89774	2013-11-10	cif/ Adding structures of 4081616, 4081617, 4081618, 4081619, 4081620 via cif-deposit CGI script.	4081620.cif