Crystallography Open Database

Information card for entry 7129224

Preview

Coordinates	7129224.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Cl F6 N6 O2 P Pd
Calculated formula	C11 H14 Cl F6 N6 O2 P Pd
SMILES	[Pd]1(=C2N(c3nc(OC)nc(OC)[n]13)C=CN2C)(Cl)[N]#CC.[P](F)(F)(F)(F)(F)[F-]
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	7.8588 ± 0.001 Å
b	23.213 ± 0.003 Å
c	10.2891 ± 0.0013 Å
α	90°
β	103.435 ± 0.004°
γ	90°
Cell volume	1825.6 ± 0.4 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7129224.cif