Crystallography Open Database

Information card for entry 7134176

Preview

Coordinates	7134176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 Br Mn N2 O3 S
Calculated formula	C21 H26 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	15.7798 ± 0.0007 Å
b	8.0924 ± 0.0003 Å
c	18.2707 ± 0.0008 Å
α	90°
β	101.904 ± 0.002°
γ	90°
Cell volume	2282.93 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0712
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7134176.cif
297333	2025-01-16	cif/ Adding structures of 7134175, 7134176, 7134177, 7134178 via cif-deposit CGI script.	7134176.cif