Crystallography Open Database

Information card for entry 7712539

Preview

Coordinates	7712539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Br2 Cl2 N3 Pd
Calculated formula	C20 H15 Br2 Cl2 N3 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1c1c(Br)cccc1)c1c(Br)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	13.4034 ± 0.0003 Å
b	12.0835 ± 0.0003 Å
c	14.6627 ± 0.0003 Å
α	90°
β	115.276 ± 0.001°
γ	90°
Cell volume	2147.41 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0277
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0603
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	7712539.cif