Crystallography Open Database

Information card for entry 4075809

Preview

Coordinates	4075809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H30 Cl F3 N2 P2 Pd
Calculated formula	C40 H30 Cl F3 N2 P2 Pd
SMILES	[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(F)nc(F)nc1F
Title of publication	Catalytic C−C Coupling Reactions at Nickel by C−F Activation of a Pyrimidine in the Presence of a C−Cl Bond: The Crucial Role of Highly Reactive Fluoro Complexes
Authors of publication	Steffen, Andreas; Sladek, Marianna I.; Braun, Thomas; Neumann, Beate; Stammler, Hans-Georg
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	16
Pages of publication	4057
a	15.858 ± 0.0001 Å
b	11.677 ± 0.0001 Å
c	20.038 ± 0.0002 Å
α	90°
β	110.995 ± 0.0006°
γ	90°
Cell volume	3464.18 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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