Crystallography Open Database

Information card for entry 7134177

Preview

Coordinates	7134177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Br Mn N2 O3 S en lv so t
Calculated formula	C21 H18 Br Mn N2 O3 S
Title of publication	Thioether-NHC bidentate manganese complexes as efficient phosphine-free catalysts for hydrogenation at room temperature.
Authors of publication	Hruzd, Mariia; Kleynemeyer, Sabrina L.; Michon, Christophe; Bastin, Stéphanie; Pollet, Eric; Ritleng, Vincent; Sortais, Jean-Baptiste
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	14
Pages of publication	2969 - 2972
a	8.1743 ± 0.0009 Å
b	10.9691 ± 0.0011 Å
c	12.8226 ± 0.0014 Å
α	91.696 ± 0.003°
β	100.136 ± 0.003°
γ	91.504 ± 0.003°
Cell volume	1130.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	11
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
298044 (current)	2025-03-04	cif/ Updating files of 7134175, 7134176, 7134177, 7134178 Original log message: Adding full bibliography for 7134175--7134178.cif.	7134177.cif
297333	2025-01-16	cif/ Adding structures of 7134175, 7134176, 7134177, 7134178 via cif-deposit CGI script.	7134177.cif