Crystallography Open Database

Information card for entry 4075758

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Coordinates	4075758.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(μ~2~-chloro)-bis[(η^3^-allyl)-(1,3-tert-butyl-imidazol- 2-ylidene)-palladium] hexafluorophosphate demi-diethylether demi-dichloromethane solvate
Formula	C61 H112 Cl4 F12 N8 O P2 Pd4
Calculated formula	C61 H112 Cl4 F12 N8 O P2 Pd4
SMILES	[CH2]1=[CH]2C[Pd]12(=C1N(C=CN1C(C)(C)C)C(C)(C)C)[Cl][Pd]12([CH2]=[CH]1C2)=C1N(C=CN1C(C)(C)C)C(C)(C)C.[CH2]1=[CH]2C[Pd]12(=C1N(C=CN1C(C)(C)C)C(C)(C)C)[Cl][Pd]12([CH2]=[CH]1C2)=C1N(C=CN1C(C)(C)C)C(C)(C)C.C(C)OCC.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Cationic Dinuclear Pd−Allyl−Halide Complexes with N-Heterocyclic Carbenes
Authors of publication	Ding, Yuqiang; Goddard, Richard; Pörschke, Klaus-Richard
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	3
Pages of publication	439
a	11.779 ± 0.0001 Å
b	16.7882 ± 0.0001 Å
c	19.3921 ± 0.0001 Å
α	90°
β	90.746 ± 0.0003°
γ	90°
Cell volume	3834.43 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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