Crystallography Open Database

Information card for entry 4344692

Preview

Coordinates	4344692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H40 Br2 N4 Pd
Calculated formula	C38 H40 Br2 N4 Pd
SMILES	c1(C)cc(c(N2C(=[Pd](=C3N(C=CN3c3c(cc(cc3C)C)C)Cc3ccccc3)(Br)Br)N(C=C2)Cc2ccccc2)c(c1)C)C
Title of publication	Poly(benzyl ether) Dendrimers Functionalized at the Core with Palladium Bis(N-Heterocyclic Carbene) Complexes as Catalysts for the Heck Coupling Reaction.
Authors of publication	Ortiz, Alba M.; Sánchez-Méndez, Alberto; de Jesús, Ernesto; Flores, Juan C.; Gómez-Sal, Pilar; Mendicuti, Francisco
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1304 - 1314
a	8.374 ± 0.005 Å
b	10.292 ± 0.005 Å
c	11.427 ± 0.005 Å
α	88.822 ± 0.005°
β	78.895 ± 0.005°
γ	68.837 ± 0.005°
Cell volume	899.9 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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	0.0658
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	0.975
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175572 (current)	2016-02-04	cif/ Adding structures of 4344688, 4344689, 4344690, 4344691, 4344692, 4344693 via cif-deposit CGI script.	4344692.cif