Crystallography Open Database

Information card for entry 4086705

Preview

Coordinates	4086705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H40 F6 N6 O4 Pd2
Calculated formula	C56 H32 F6 N6 O4 Pd2
SMILES	C1(=[N](c2ccccc2)[Pd]2([O]=C(O[Pd]3([N](=C(Nc4ccccc4)Nc4ccccc43)c3ccccc3)[O]=C(O2)C(F)(F)F)C(F)(F)F)c2c(N1)cccc2)Nc1ccccc1.c1(C)ccccc1.c1(C)ccccc1
Title of publication	Syntheses, Structural Aspects, Solution Behavior, and Catalytic Utility of CyclopalladatedN,N′,N″-Triarylguanidines [κ2(C,N))Pd(Pyrazole)2X] (X = Br, OC(O)CF3, and PF6) in Suzuki‒Miyaura Coupling Reactions of Aryl Bromides
Authors of publication	Agarwal, Pallavi; Thirupathi, Natesan; Nethaji, Munirathinam
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	18
Pages of publication	3112
a	20.0703 ± 0.0002 Å
b	20.0703 ± 0.0002 Å
c	13.4408 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5414.18 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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
186936 (current)	2016-10-05	cif/ Adding structures of 4086705, 4086706, 4086707, 4086708, 4086709 via cif-deposit CGI script.	4086705.cif