Crystallography Open Database

Information card for entry 4086707

Preview

Coordinates	4086707.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H38 F3 N7 O2 Pd
Calculated formula	C34 H38 F3 N7 O2 Pd
SMILES	[Pd]1(c2c(NC(=[N]1c1c(cccc1)C)Nc1c(cccc1)C)c(ccc2)C)([n]1[nH]c(cc1C)C)[n]1[nH]c(cc1C)C.FC(F)(F)C(=O)[O-]
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	13.2622 ± 0.0009 Å
b	19.4582 ± 0.001 Å
c	13.7721 ± 0.0008 Å
α	90°
β	97.212 ± 0.007°
γ	90°
Cell volume	3525.9 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2394
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	4086707.cif