Crystallography Open Database

Information card for entry 7710505

Preview

Coordinates	7710505.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)(=C1N(C=CN1c1c(F)cccc1)c1c(F)cccc1)[n]1ccccc1
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	9.445 ± 0.0002 Å
b	13.5214 ± 0.0003 Å
c	31.7529 ± 0.0007 Å
α	90°
β	93.913 ± 0.002°
γ	90°
Cell volume	4045.7 ± 0.15 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0383
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	7710505.cif