Crystallography Open Database

Information card for entry 1546353

Preview

Coordinates	1546353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Mn2 N4 O6
Calculated formula	C18 H14 Mn2 N4 O6
SMILES	[Mn]12([NH]([Mn]3([NH]2Cc2[n]3cccc2)(C#[O])(C#[O])C#[O])Cc2[n]1cccc2)(C#[O])(C#[O])C#[O]
Title of publication	Transfer Hydrogenation of Carbonyl Derivatives Catalyzed by an Inexpensive Phosphine-Free Manganese Precatalyst.
Authors of publication	Bruneau-Voisine, Antoine; Wang, Ding; Dorcet, Vincent; Roisnel, Thierry; Darcel, Christophe; Sortais, Jean-Baptiste
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3656 - 3659
a	7.2912 ± 0.0009 Å
b	8.1947 ± 0.001 Å
c	9.5912 ± 0.0011 Å
α	106.422 ± 0.003°
β	100.106 ± 0.004°
γ	113.184 ± 0.003°
Cell volume	477.83 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.373
Diffraction radiation probe	x-ray
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
200733 (current)	2017-09-12	cif/ Updating files of 1546353 Original log message: Adding full bibliography for 1546353.cif.	1546353.cif
198015	2017-06-21	cif/ Adding structures of 1546353 via cif-deposit CGI script.	1546353.cif