Crystallography Open Database

Information card for entry 1565038

Preview

Coordinates	1565038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 F8 Mn N6 O6 S2
Calculated formula	C36 H43.9999 F8 Mn N6 O6 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	10.2605 ± 0.0002 Å
b	15.2842 ± 0.0003 Å
c	26.1552 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4101.75 ± 0.14 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	0.0461
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	1565038.cif
270093	2021-10-29	cif/ Adding structures of 1565038, 1565039 via cif-deposit CGI script.	1565038.cif