Crystallography Open Database

Information card for entry 4135160

Preview

Coordinates	4135160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H50 Cl N3 O2 P2 Zn
Calculated formula	C30 H50 Cl N3 O2 P2 Zn
SMILES	[Zn]1([P](Cc2[n]1c(ccc2)C[P](C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)(Nc1ccc(N(=O)=O)cc1Cl)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	19.5996 ± 0.0002 Å
b	7.7111 ± 0.0001 Å
c	23.492 ± 0.0003 Å
α	90°
β	105.151 ± 0.001°
γ	90°
Cell volume	3427.04 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0367
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
255410 (current)	2020-08-18	cif/ Adding structures of 4135156, 4135157, 4135158, 4135159, 4135160 via cif-deposit CGI script.	4135160.cif