Crystallography Open Database

Information card for entry 1558045

Preview

Coordinates	1558045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 F9 Fe N10 O9 S3
Calculated formula	C23 H22 F9 Fe N10 O9 S3
SMILES	[Fe]123([N]#CC)([N]#CC)=C4N5C=CN4CN4C=1N(C=C4)CN1C=2N(C=C1)CN1C=3N(C=C1)C5.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Pushing the limits of activity and stability: the effects of Lewis acids on non-heme iron‒NHC epoxidation catalysts
Authors of publication	Dyckhoff, Florian; Schlagintweit, Jonas F.; Reich, Robert M.; Kühn, Fritz E.
Journal of publication	Catalysis Science & Technology
Year of publication	2020
Journal volume	10
Journal issue	11
Pages of publication	3532 - 3536
a	9.1084 ± 0.0006 Å
b	11.7267 ± 0.0007 Å
c	16.3308 ± 0.0009 Å
α	85.341 ± 0.002°
β	89.88 ± 0.002°
γ	70.285 ± 0.002°
Cell volume	1636.05 ± 0.17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1688
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
257218 (current)	2020-10-06	cif/ Updating files of 1558045 Original log message: Adding full bibliography for 1558045.cif.	1558045.cif
253766	2020-07-06	cif/ Updating files of 1558045 Original log message: Adding full bibliography for 1558045.cif.	1558045.cif
251958	2020-05-12	cif/ Adding structures of 1558045 via cif-deposit CGI script.	1558045.cif