Crystallography Open Database

Information card for entry 4086708

Preview

Coordinates	4086708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 F3 N7 O5 Pd
Calculated formula	C34 H38 F3 N7 O5 Pd
SMILES	[Pd]1(c2c(NC(=[N]1c1ccccc1OC)Nc1ccccc1OC)c(OC)ccc2)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.[O-]C(=O)C(F)(F)F
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	13.7133 ± 0.0009 Å
b	22.137 ± 0.003 Å
c	24.341 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	7389.2 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0884
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	4086708.cif