Crystallography Open Database

Information card for entry 4344693

Preview

Coordinates	4344693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H70 Br2 N4 O4 Pd
Calculated formula	C72 H70 Br2 N4 O4 Pd
SMILES	[Pd](Br)(Br)(=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)=C1N(C=CN1c1c(cc(cc1C)C)C)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.c1ccccc1
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	11.843 ± 0.002 Å
b	12.7275 ± 0.0018 Å
c	21.447 ± 0.004 Å
α	75.544 ± 0.01°
β	83.173 ± 0.013°
γ	81.698 ± 0.012°
Cell volume	3086 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1205
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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
175572 (current)	2016-02-04	cif/ Adding structures of 4344688, 4344689, 4344690, 4344691, 4344692, 4344693 via cif-deposit CGI script.	4344693.cif