Crystallography Open Database

Information card for entry 7061773

Preview

Coordinates	7061773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Cl4 Fe N6 O2
Calculated formula	C19 H21 Cl4 Fe N6 O2
SMILES	[Fe]1234(Oc5c(Cl)cc(Cl)cc5C[NH]2CCC[NH]3CC[NH]4Cc2cc(Cl)cc(Cl)c2O1)N=N#N
Title of publication	Hexacoordinate high-spin Fe(iii) complexes composed of a pentadentate amino-type ligand and pseudohalido coligands
Authors of publication	Mičová, Romana; Bielková, Zuzana; Rajnák, Cyril; Titiš, Ján; Gembický, Milan; Renz, Franz; Malina, Ondřej; Samoľová, Erika; Nováčiková, Jana; Boča, Roman
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	37
Pages of publication	18083 - 18089
a	14.316 ± 0.002 Å
b	9.9354 ± 0.0017 Å
c	16.168 ± 0.003 Å
α	90°
β	98.476 ± 0.006°
γ	90°
Cell volume	2274.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0773
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
278444 (current)	2022-10-07	cif/ Updating files of 7061770, 7061771, 7061772, 7061773, 7061774 Original log message: Adding full bibliography for 7061770--7061774.cif.	7061773.cif
277475	2022-08-31	cif/ Adding structures of 7061770, 7061771, 7061772, 7061773, 7061774 via cif-deposit CGI script.	7061773.cif