Crystallography Open Database

Information card for entry 7134178

Preview

Coordinates	7134178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Br Mn N2 O3 S
Calculated formula	C23 H22 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	8.401 ± 0.0003 Å
b	15.8222 ± 0.0007 Å
c	16.6388 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2211.67 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0388
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0693
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	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.	7134178.cif
297333	2025-01-16	cif/ Adding structures of 7134175, 7134176, 7134177, 7134178 via cif-deposit CGI script.	7134178.cif