Crystallography Open Database

Information card for entry 4135158

Preview

Coordinates	4135158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H43 Cl2 N P2 Zn
Calculated formula	C23 H43 Cl2 N P2 Zn
SMILES	[Zn]1(Cl)(Cl)[P](Cc2[n]1c(ccc2)C[P](C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Metal-Ligand Cooperation Facilitates Bond Activation and Catalytic Hydrogenation with Zinc Pincer Complexes.
Authors of publication	Rauch, Michael; Kar, Sayan; Kumar, Amit; Avram, Liat; Shimon, Linda J. W.; Milstein, David
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	15.2477 ± 0.0006 Å
b	13.1523 ± 0.0004 Å
c	15.7173 ± 0.0006 Å
α	90°
β	117.078 ± 0.005°
γ	90°
Cell volume	2806.5 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0831
Weighted residual factors for all reflections included in the refinement	0.0882
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
255410 (current)	2020-08-18	cif/ Adding structures of 4135156, 4135157, 4135158, 4135159, 4135160 via cif-deposit CGI script.	4135158.cif