Crystallography Open Database

Information card for entry 7242858

Preview

Coordinates	7242858.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H17 F Fe N3 O6
Calculated formula	C24 H17 F Fe N3 O6
SMILES	[Fe]1234(Oc5c(C=[N]3c3cccc6ccc[n]2c36)cc(F)cc5)OC(=O)c2[n]4c(ccc2)C(=O)O1.OC
Title of publication	Interplay of halogen and hydrogen bonding in a series of heteroleptic iron(iii) complexes
Authors of publication	Díaz-Torres, Raúl; Echeverría, Jorge; Loveday, Oliver; Harding, Phimphaka; Harding, David J.
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	22
Pages of publication	4069 - 4076
a	8.1982 ± 0.0003 Å
b	11.5358 ± 0.0005 Å
c	12.9597 ± 0.0006 Å
α	103.868 ± 0.004°
β	103.308 ± 0.004°
γ	107.779 ± 0.004°
Cell volume	1070.33 ± 0.09 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1706
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267114 (current)	2021-07-05	cif/ Updating files of 7242858, 7242859, 7242860, 7242861 Original log message: Adding full bibliography for 7242858--7242861.cif.	7242858.cif
265232	2021-05-15	cif/ Adding structures of 7242858, 7242859, 7242860, 7242861 via cif-deposit CGI script.	7242858.cif