Crystallography Open Database

Information card for entry 7129223

Preview

Coordinates	7129223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 Cl2 N6 O Pd
Calculated formula	C25 H22 Cl2 N6 O Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1C)c1nc(nc(n1)c1ccccc1)c1ccc(OC)cc1
Title of publication	Triazine-wingtips accelerated NHC-Pd catalysed carbonylative Sonogashira cross-coupling reaction
Authors of publication	Zhang, Kan; Yao, Yanxiu; Sun, Winjin; Wen, Rui; Wang, Yanyan; Sun, Huaming; Zhang, Wei-Qiang; Zhang, Guofang; Gao, Ziwei
Journal of publication	Chemical Communications
Year of publication	2021
a	8.7459 ± 0.0005 Å
b	12.3604 ± 0.0006 Å
c	12.4452 ± 0.0007 Å
α	75.518 ± 0.002°
β	70.882 ± 0.002°
γ	89.938 ± 0.002°
Cell volume	1225.96 ± 0.12 Å³
Cell temperature	152.99 K
Ambient diffraction temperature	152.99 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0284
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270598 (current)	2021-11-12	cif/ Adding structures of 7129220, 7129221, 7129222, 7129223, 7129224 via cif-deposit CGI script.	7129223.cif