Crystallography Open Database

Information card for entry 7129221

Preview

Coordinates	7129221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 Cl3 N6 O2 Pd
Calculated formula	C14 H15 Cl3 N6 O2 Pd
SMILES	[Pd](Cl)(Cl)([n]1cc(Cl)ccc1)=C1N(c2nc(OC)nc(OC)n2)C=CN1C
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	8.6323 ± 0.0004 Å
b	10.345 ± 0.0005 Å
c	10.7361 ± 0.0005 Å
α	77.526 ± 0.002°
β	78.814 ± 0.002°
γ	83.699 ± 0.002°
Cell volume	916.02 ± 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	0.0328
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0845
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.	7129221.cif