Crystallography Open Database

Information card for entry 7708427

Preview

Coordinates	7708427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl Fe O7
Calculated formula	C16 H16 Cl Fe O7
SMILES	[Fe]12(Cl)(Oc3c(OC)cccc3C=[O]1)(Oc1c(OC)cccc1C=[O]2)[OH2]
Title of publication	A novel o-vanillin Fe(III) complex catalytically active in C‒H oxidation: Exploring the magnetic exchange interactions and spectroscopic properties with different DFT functionals
Authors of publication	Nesterova, Oksana V.; Vassilyeva, Olga; Skelton, Brian W.; Bieńko, Alina; Pombeiro, Armando J. L.; Nesterov, Dmytro
Journal of publication	Dalton Transactions
Year of publication	2021
a	9.3705 ± 0.0002 Å
b	13.1255 ± 0.0003 Å
c	13.9195 ± 0.0003 Å
α	90°
β	104.818 ± 0.002°
γ	90°
Cell volume	1655.06 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0395
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269301 (current)	2021-09-25	cif/ Adding structures of 7708427 via cif-deposit CGI script.	7708427.cif