Crystallography Open Database

Information card for entry 4515718

Preview

Coordinates	4515718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H36 Mn N O2 P2
Calculated formula	C21 H36 Mn N O2 P2
SMILES	[MnH]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])C#[O]
Title of publication	Highly Selective, Efficient Deoxygenative Hydrogenation of Amides Catalyzed by a Manganese Pincer Complex via Metal-Ligand Cooperation.
Authors of publication	Zou, You-Quan; Chakraborty, Subrata; Nerush, Alexander; Oren, Dror; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
Journal of publication	ACS catalysis
Year of publication	2018
Journal volume	8
Journal issue	9
Pages of publication	8014 - 8019
a	18.6272 ± 0.0002 Å
b	10.623 ± 0.0001 Å
c	23.1001 ± 0.0003 Å
α	90°
β	101.192 ± 0.001°
γ	90°
Cell volume	4484.04 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0414
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1133
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
225850 (current)	2019-11-10	cif/ Adding structures of 4515718, 4515719 via cif-deposit CGI script.	4515718.cif