Crystallography Open Database

Information card for entry 1570521

Preview

Coordinates	1570521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H25 F6 Fe N3 O7 S2
Calculated formula	C13 H25 F6 Fe N3 O7 S2
SMILES	[Fe]123([N]4(C)CC[N]1(C)CC[N]2(C)CC[O]3CC4)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
Title of publication	A high-spin alkylperoxo-iron(iii) complex with <i>cis</i>-anionic ligands: implications for the superoxide reductase mechanism.
Authors of publication	Devi, Tarali; Dutta, Kuheli; Deutscher, Jennifer; Mebs, Stefan; Kuhlmann, Uwe; Haumann, Michael; Cula, Beatrice; Dau, Holger; Hildebrandt, Peter; Ray, Kallol
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	528 - 533
a	35.662 ± 0.002 Å
b	8.8757 ± 0.0006 Å
c	15.3809 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4868.4 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
289419 (current)	2024-02-04	cif/ Updating files of 1570521 Original log message: Adding full bibliography for 1570521.cif.	1570521.cif
288102	2023-12-07	cif/ Adding structures of 1570521 via cif-deposit CGI script.	1570521.cif