Crystallography Open Database

Information card for entry 7710504

Preview

Coordinates	7710504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 Cl F4 N2
Calculated formula	C15 H9 Cl F4 N2
SMILES	[Cl-].Fc1cc(n2c[n+](cc2)c2cc(F)c(F)cc2)ccc1F
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	6.44484 ± 0.00008 Å
b	8.57651 ± 0.00016 Å
c	12.8743 ± 0.0002 Å
α	96.2904 ± 0.0015°
β	100.246 ± 0.0013°
γ	94.1463 ± 0.0012°
Cell volume	692.982 ± 0.019 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7710504.cif