Crystallography Open Database

Information card for entry 4132454

Preview

Coordinates	4132454.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jyw-296
Chemical name	hartwig151
Formula	C55 H101 B F4 O P4 Pd2
Calculated formula	C55 H101 B F4 O P4 Pd2
SMILES	C1(=O)[Pd]23([P](C4CCCCC4)(C4CCCCC4)CCC[P]2(C2CCCCC2)C2CCCCC2)[Pd]21([P](C1CCCCC1)(C1CCCCC1)CCC[P]2(C1CCCCC1)C1CCCCC1)[H]3.[B](F)(F)(F)[F-]
Title of publication	Mechanistic Studies of Palladium-Catalyzed Aminocarbonylation of Aryl Chlorides with Carbon Monoxide and Ammonia.
Authors of publication	Wang, Justin Y.; Strom, Alexandra E.; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	25
Pages of publication	7979 - 7993
a	10.7443 ± 0.0005 Å
b	21.9962 ± 0.0011 Å
c	25.3867 ± 0.0012 Å
α	90°
β	95.498 ± 0.003°
γ	90°
Cell volume	5972.1 ± 0.5 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	0.1513
Residual factor for significantly intense reflections	0.1133
Weighted residual factors for significantly intense reflections	0.266
Weighted residual factors for all reflections included in the refinement	0.2888
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
242436 (current)	2019-11-26	cif/ Adding structures of 4132454 via cif-deposit CGI script.	4132454.cif