Crystallography Open Database

Information card for entry 7711823

Preview

Coordinates	7711823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 Cl2 N5 O2 Pd
Calculated formula	C23 H21 Cl2 N5 O2 Pd
SMILES	c12c(c3ccccc3)[n+](C)nn1CC(=O)N1c3ccccc3O[Pd]21[n]1ccccc1.C(Cl)Cl
Title of publication	Direct arylation reaction catalyzed by a PEPPSI-type palladium complex with an amido-functionalized triazole-based mesoionic carbene ligand
Authors of publication	Hung, Hsiu-Yu; Hsu, Yung-Hsi; Pi, Hui-Chu; Hu, Ching-Han; Lee, Hon Man
Journal of publication	Dalton Transactions
Year of publication	2022
a	12.9633 ± 0.0009 Å
b	7.2635 ± 0.0005 Å
c	24.2734 ± 0.0017 Å
α	90°
β	93.041 ± 0.005°
γ	90°
Cell volume	2282.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0678
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1011
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
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
279448 (current)	2022-11-22	cif/ Adding structures of 7711822, 7711823, 7711824 via cif-deposit CGI script.	7711823.cif