Crystallography Open Database

Information card for entry 4518981

Preview

Coordinates	4518981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H47 Mn N2 O2 P2
Calculated formula	C32 H47 Mn N2 O2 P2
Title of publication	Manganese-Pincer-Catalyzed Nitrile Hydration, α-Deuteration, and α-Deuterated Amide Formation via Metal Ligand Cooperation
Authors of publication	Zhou, Quan-Quan; Zou, You-Quan; Kar, Sayan; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	16
Pages of publication	10239 - 10245
a	12.92524 ± 0.00018 Å
b	16.7518 ± 0.0002 Å
c	16.3352 ± 0.0002 Å
α	90°
β	101.96 ± 0.0013°
γ	90°
Cell volume	3460.14 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268413 (current)	2021-09-03	cif/ Adding structures of 4518981 via cif-deposit CGI script.	4518981.cif