Crystallography Open Database

Information card for entry 7052922

Preview

Coordinates	7052922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Fe N3 O4
Calculated formula	C23 H17 Fe N3 O4
SMILES	[Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C(=O)Oc1cccnc1C(=O)NC(=O)c1ncccc1
Title of publication	Electrochemical, spectroscopic, magnetic and structural studies of complexes bearing ferrocenyl ligands of N-(3-hydroxypicolinoyl)picolinamide
Authors of publication	Gasser, Gilles; Mari, Cristina; Burkart, Michelle; Green, Stephen J.; Ribas, Joan; Stoeckli-Evans, Helen; Tucker, James H. R.
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	9
Pages of publication	1819
a	11.6164 ± 0.0011 Å
b	7.8216 ± 0.0006 Å
c	22.019 ± 0.0019 Å
α	90°
β	100.544 ± 0.011°
γ	90°
Cell volume	1966.8 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0791
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
180083 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/29.	7052922.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052922.cif
66563	2012-09-11	cif/ Adding structures of 7052922, 7052923, 7052924, 7052925 via cif-deposit CGI script.	7052922.cif