Crystallography Open Database

Information card for entry 1550941

Preview

Coordinates	1550941.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Mn2 N6 O8
Calculated formula	C18 H16 Mn2 N6 O8
SMILES	[Mn]1([Mn](c2n(n[n+](c2c2[n+](nn(c12)CC)C)C)CC)(C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	(Di)Triazolylidene Manganese Complexes in Catalytic Oxidation of Alcohols to Ketones and Aldehydes
Authors of publication	Pinto, Mara F.; Olivares, Marta; Vivancos, Angela; Guisado Barrios, Gregorio; Albrecht, Martin; Royo, Beatriz
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	14.6208 ± 0.0002 Å
b	10.5924 ± 0.0001 Å
c	15.2131 ± 0.0002 Å
α	90°
β	108.231 ± 0.002°
γ	90°
Cell volume	2237.78 ± 0.05 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
214766 (current)	2019-04-26	cif/ Adding structures of 1550941 via cif-deposit CGI script.	1550941.cif