Crystallography Open Database

Information card for entry 7043937

Preview

Coordinates	7043937.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	trichloro[(S)-3-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-1-(1-phenylethyl)-1H-imidazol-3-ium-κ1N]palladium(II)
Formula	C18 H23 Cl3 N4 Pd
Calculated formula	C18 H23 Cl3 N4 Pd
SMILES	[Pd](Cl)(Cl)(Cl)[n]1n(CCn2cc[n+]([C@@H](C)c3ccccc3)c2)c(cc1C)C
Title of publication	Dissimilar Catalytic Behavior of Molecular or Colloidal Palladium Systems with a New NHC Ligand
Authors of publication	Gómez-Villarraga, Fernando; De Tovar, Jonathan; Guerrero, Miguel; Nolis, Pau; Parella, Teodor; Lecante, Pierre; Romero, Nuria; Escriche, Lluís; Bofill, Roger; Ros, Josep; SALA, XAVIER; Philippot, Karine; García-Antón, Jordi
Journal of publication	Dalton Trans.
Year of publication	2017
a	11.9601 ± 0.0003 Å
b	12.4291 ± 0.0003 Å
c	13.7982 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2051.15 ± 0.08 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0467
Weighted residual factors for all reflections included in the refinement	0.0492
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
199658 (current)	2017-08-09	cif/ Adding structures of 7043937 via cif-deposit CGI script.	7043937.cif