Crystallography Open Database

Information card for entry 4515719

Preview

Coordinates	4515719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H68 Mn2 N4 O4 P4
Calculated formula	C42 H68 Mn2 N4 O4 P4
SMILES	[Mn]12([P](Cc3[n]2c(ccc3)C=P1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])[N]#[N][Mn]12([P](Cc3[n]2c(ccc3)C=P1(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	11.6109 ± 0.0002 Å
b	18.5885 ± 0.0002 Å
c	21.5322 ± 0.0003 Å
α	90°
β	99.218 ± 0.001°
γ	90°
Cell volume	4587.26 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0426
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
225850 (current)	2019-11-10	cif/ Adding structures of 4515718, 4515719 via cif-deposit CGI script.	4515719.cif