Crystallography Open Database

Information card for entry 4331147

Preview

Coordinates	4331147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Fe N4 O3 S
Calculated formula	C20 H23 Fe N4 O3 S
SMILES	c12ccccc1C=[N]1CC[NH]3CC[N]4=Cc5ccccc5O[Fe]134(N=C=S)O2.OC
Title of publication	Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction
Authors of publication	Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	12755 - 12767
a	13.6178 ± 0.0011 Å
b	10.1175 ± 0.0008 Å
c	14.9168 ± 0.0013 Å
α	90°
β	101.184 ± 0.008°
γ	90°
Cell volume	2016.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1089
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4331147.cif
80610	2013-04-08	cif/ Adding structures of 4331147 via cif-deposit CGI script.	4331147.cif