Crystallography Open Database

Information card for entry 4132455

Preview

Coordinates	4132455.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jyw-241
Chemical name	hartwig134
Formula	C29 H50 O2 P2 Pd
Calculated formula	C29 H50 O2 P2 Pd
SMILES	C(#[O])[Pd]1(C#[O])[P](CCC[P]1(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
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	14.5802 ± 0.0008 Å
b	23.5092 ± 0.0015 Å
c	8.5138 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2918.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
242437 (current)	2019-11-26	cif/ Adding structures of 4132455 via cif-deposit CGI script.	4132455.cif