Crystallography Open Database

Information card for entry 4125766

Preview

Coordinates	4125766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N3 O Pd
Calculated formula	C18 H13 N3 O Pd
SMILES	[Pd]12(N(c3c4[n]2cccc4ccc3)C(=O)c2c1cccc2)[N]#CC
Title of publication	Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling.
Authors of publication	Deb, Arghya; Hazra, Avijit; Peng, Qian; Paton, Robert S.; Maiti, Debabrata
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	763 - 775
a	6.6497 ± 0.0008 Å
b	13.959 ± 0.002 Å
c	16.001 ± 0.002 Å
α	90°
β	97.167 ± 0.012°
γ	90°
Cell volume	1473.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1825
Residual factor for significantly intense reflections	0.1212
Weighted residual factors for significantly intense reflections	0.2936
Weighted residual factors for all reflections included in the refinement	0.3805
Goodness-of-fit parameter for all reflections included in the refinement	1.181
Diffraction radiation probe	x-ray
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
193141 (current)	2017-03-04	cif/ Adding structures of 4125766 via cif-deposit CGI script.	4125766.cif