Crystallography Open Database

Information card for entry 1551414

Preview

Coordinates	1551414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 N6 O10 Pd2
Calculated formula	C46 H38 N6 O10 Pd2
SMILES	[Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)N(C(=O)CCCN1C(=O)c4c(C1=O)cccc4)c1cccc4ccc[n]3c14)[n]1cccc3cccc(N2C(=O)CCCN2C(=O)c4c(C2=O)cccc4)c13
Title of publication	Activation of diverse carbon-heteroatom and carbon-carbon bonds via palladium(ii)-catalysed beta-X elimination
Authors of publication	Van T. Tran; John A. Gurak Jr; Kin S. Yang; Keary M. Engle
Journal of publication	Nature Chemistry
Year of publication	2018
Journal volume	10
Pages of publication	1126 - 1133
a	10.5489 ± 0.0015 Å
b	10.6184 ± 0.0015 Å
c	19.274 ± 0.002 Å
α	76.628 ± 0.004°
β	84.772 ± 0.005°
γ	81.899 ± 0.005°
Cell volume	2075.6 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0472
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0597
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
215952 (current)	2019-06-14	cif/ Adding structures of 1551414 via cif-deposit CGI script.	1551414.cif