Crystallography Open Database

Information card for entry 4086190

Preview

Coordinates	4086190.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bistriphenylphosphine Benzyl Palladium(II) BArF
Formula	C75 H49 B F24 P2 Pd
Calculated formula	C75 H49 B F24 P2 Pd
SMILES	[Pd]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[C]3(C=CC=C[CH]1=3)C2.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Palladium and Platinum Acyl Complexes and Their Lewis Acid Adducts. Experimental and Computational Study of Thermodynamics and Bonding
Authors of publication	Chen, Danmin; Gau, Michael R.; Dobereiner, Graham E.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4069
a	12.9724 ± 0.0011 Å
b	15.0893 ± 0.0014 Å
c	18.091 ± 0.0017 Å
α	71.819 ± 0.002°
β	84.345 ± 0.002°
γ	86.986 ± 0.002°
Cell volume	3347.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
154744 (current)	2015-09-06	cif/ Updating files of 4086190 Original log message: Adding full bibliography for 4086190.cif.	4086190.cif
153128	2015-08-08	cif/ Adding structures of 4086190 via cif-deposit CGI script.	4086190.cif