Crystallography Open Database

Information card for entry 7127958

Preview

Coordinates	7127958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H22 F6 Fe N2 O6 S4
Calculated formula	C12 H22 F6 Fe N2 O6 S4
SMILES	[Fe]123(OS(=O)(=O)C(F)(F)F)([S]4CCC[NH]1CC[S]2CCC[NH]3CC4)OS(=O)(=O)C(F)(F)F
Title of publication	A bioinspired oxoiron(IV) motif supported on a N<sub>2</sub>S<sub>2</sub> macrocyclic ligand.
Authors of publication	Deutscher, Jennifer; Gerschel, Philipp; Warm, Katrin; Kuhlmann, Uwe; Mebs, Stefan; Haumann, Michael; Dau, Holger; Hildebrandt, Peter; Apfel, Ulf-Peter; Ray, Kallol
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	23
Pages of publication	2947 - 2950
a	18.542 ± 0.0009 Å
b	14.0911 ± 0.0007 Å
c	8.2672 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2160.03 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
263657 (current)	2021-04-05	cif/ Updating files of 7127958, 7127959 Original log message: Adding full bibliography for 7127958--7127959.cif.	7127958.cif
262048	2021-02-18	cif/ Adding structures of 7127958, 7127959 via cif-deposit CGI script.	7127958.cif