Crystallography Open Database

Information card for entry 4331146

Preview

Coordinates	4331146.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	chlorido-(N,N'-bis(2-oxy-3-methoxy-benzylidene) -1,6-diamino-4-azahexane)-iron(iii)
Formula	C21 H25 Cl Fe N3 O4
Calculated formula	C21 H25 Cl Fe N3 O4
SMILES	c12c(cccc1C=[N]1CC[NH]3CCC[N]4=Cc5cccc(c5O[Fe]134(O2)Cl)OC)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	9.9099 ± 0.0007 Å
b	20.5346 ± 0.0012 Å
c	10.9418 ± 0.0008 Å
α	90°
β	109.064 ± 0.008°
γ	90°
Cell volume	2104.5 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.068
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
179414 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/11.	4331146.cif
80609	2013-04-08	cif/ Adding structures of 4331146 via cif-deposit CGI script.	4331146.cif