Crystallography Open Database

Information card for entry 4075846

Preview

Coordinates	4075846.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{N,N'-(1,1-cyclopentylidenedimethylidyne)bis(2,6-bis(1-methylethyl)- benzenamine)}-dichloro-palladium(II)
Formula	C31 H45 Cl2 N2 Pd
Calculated formula	C31 H44 Cl2 N2 Pd
SMILES	[Pd]1(Cl)(Cl)[N](=CC2(C=[N]1c1c(cccc1C(C)C)C(C)C)CCCC2)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis and Reactivity of Palladium and Nickel β-Diimine Complexes: Application as Catalysts for Heck, Suzuki, and Hiyama Coupling Reactions†
Authors of publication	Domin, Doris; Benito-Garagorri, David; Mereiter, Kurt; Fröhlich, Johannes; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	16
Pages of publication	3957
a	21.2936 ± 0.0011 Å
b	12.1438 ± 0.0006 Å
c	12.0665 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3120.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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