Crystallography Open Database

Information card for entry 7129220

Preview

Coordinates	7129220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Cl2 N6 O2 Pd
Calculated formula	C11 H14 Cl2 N6 O2 Pd
SMILES	[Pd](Cl)(Cl)([N]#CC)=C1N(C=CN1C)c1nc(OC)nc(OC)n1
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	7.3845 ± 0.0004 Å
b	10.3301 ± 0.0006 Å
c	10.8624 ± 0.0006 Å
α	75.103 ± 0.001°
β	86.49 ± 0.001°
γ	88.625 ± 0.001°
Cell volume	799.23 ± 0.08 Å³
Cell temperature	153 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	0.0242
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	7129220.cif