Crystallography Open Database

Information card for entry 1547632

Preview

Coordinates	1547632.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H54 Br2 P2 Pd2
Calculated formula	C24 H54 Br2 P2 Pd2
SMILES	[Pd]12([Pd]([Br]1)([Br]2)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Ex situ generation of stoichiometric HCN and its application in the Pd-catalysed cyanation of aryl bromides: Evidence for a transmetallation step between two oxidative addition Pd-complexes
Authors of publication	Skrydstrup, Troels; Kristensen, Steffan Kvist; Eikeland, Espen; Taarning, Esben; Lindhardt, Anders T.
Journal of publication	Chem. Sci.
Year of publication	2017
a	13.094 ± 0.004 Å
b	14.447 ± 0.005 Å
c	16.046 ± 0.005 Å
α	90°
β	92.715 ± 0.007°
γ	90°
Cell volume	3032 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0792
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.5608 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
201843 (current)	2017-10-07	cif/ Adding structures of 1547631, 1547632, 1547633, 1547634, 1547635 via cif-deposit CGI script.	1547632.cif