Crystallography Open Database

Information card for entry 7061774

Preview

Coordinates	7061774.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Cl4 Fe N4 O2 Se
Calculated formula	C20 H21 Cl4 Fe N4 O2 Se
SMILES	[Se]=C=N[Fe]1234Oc5c(Cl)cc(Cl)cc5C[NH]2CCC[NH]3CC[NH]4Cc2cc(Cl)cc(Cl)c2O1
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	7.4706 ± 0.0007 Å
b	11.3083 ± 0.0011 Å
c	27.472 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2320.8 ± 0.4 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
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.	7061774.cif
277475	2022-08-31	cif/ Adding structures of 7061770, 7061771, 7061772, 7061773, 7061774 via cif-deposit CGI script.	7061774.cif