Crystallography Open Database

Information card for entry 4125765

Preview

Coordinates	4125765.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N3 O Pd
Calculated formula	C19 H15 N3 O Pd
SMILES	[Pd]12(N(c3c4[n]1cccc4ccc3)C(=O)Cc1ccccc21)[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	8.6326 ± 0.0019 Å
b	6.7718 ± 0.0014 Å
c	26.898 ± 0.006 Å
α	90°
β	96.149 ± 0.004°
γ	90°
Cell volume	1563.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0403
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	0.873
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193140 (current)	2017-03-04	cif/ Adding structures of 4125765 via cif-deposit CGI script.	4125765.cif