Crystallography Open Database

Information card for entry 7710508

Preview

Coordinates	7710508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H15 Cl2 F2 N3 Pd
Calculated formula	C20 H15 Cl2 F2 N3 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1c1c(F)cccc1)c1c(F)cccc1
Title of publication	Synthesis and characterization of Pd/NHCF complexes with fluorinated aryl groups
Authors of publication	Prima, Darya O.; Pankov, Roman O.; Kostyukovich, Alexander Yu.; Minyaev, Mikhail E.; Burykina, Julia V.; Ananikov, Valentine P.
Journal of publication	Dalton Transactions
Year of publication	2022
a	11.2541 ± 0.0002 Å
b	14.2448 ± 0.0002 Å
c	24.6718 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3955.2 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
276072 (current)	2022-06-17	cif/ Adding structures of 7710504, 7710505, 7710506, 7710507, 7710508 via cif-deposit CGI script.	7710508.cif