Crystallography Open Database

Information card for entry 7712543

Preview

Coordinates	7712543.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl4 N3 Pd
Calculated formula	C20 H15 Cl4 N3 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1c1c(Cl)cccc1)c1c(Cl)cccc1
Title of publication	Synthesis and a combined experimental/theoretical structural study of a comprehensive set of Pd/NHC complexes with <i>o</i>-, <i>m</i>-, and <i>p</i>-halogen-substituted aryl groups (X = F, Cl, Br, CF<sub>3</sub>).
Authors of publication	Pankov, Roman O.; Prima, Darya O.; Kostyukovich, Alexander Yu; Minyaev, Mikhail E.; Ananikov, Valentine P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	13.523 ± 0.0003 Å
b	11.9245 ± 0.0003 Å
c	14.5709 ± 0.0004 Å
α	90°
β	115.674 ± 0.001°
γ	90°
Cell volume	2117.66 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
281754 (current)	2023-03-09	cif/ Adding structures of 7712538, 7712539, 7712540, 7712541, 7712542, 7712543, 7712544, 7712545, 7712546 via cif-deposit CGI script.	7712543.cif