Crystallography Open Database

Information card for entry 1565039

Preview

Coordinates	1565039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H48 F6 Fe N6 O7 S2
Calculated formula	C34 H48 F6 Fe N6 O7 S2
Title of publication	Exploration of highly electron-rich manganese complexes in enantioselective oxidation catalysis; a focus on enantioselective benzylic oxidation
Authors of publication	Masferrer-Rius, Eduard; Li, Fanshi; Lutz, Martin; Klein Gebbink, Robertus J. M.
Journal of publication	Catalysis Science & Technology
Year of publication	2021
Journal volume	11
Journal issue	23
Pages of publication	7751 - 7763
a	10.2594 ± 0.0003 Å
b	15.1887 ± 0.0004 Å
c	25.5178 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3976.36 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
271152 (current)	2021-12-07	cif/ Updating files of 1565038, 1565039 Original log message: Adding full bibliography for 1565038--1565039.cif.	1565039.cif
270093	2021-10-29	cif/ Adding structures of 1565038, 1565039 via cif-deposit CGI script.	1565039.cif