Crystallography Open Database

Information card for entry 1547631

Preview

Coordinates	1547631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 N2 P2 Pd
Calculated formula	C38 H30 N2 P2 Pd
SMILES	[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#N)C#N
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	9.0667 ± 0.0003 Å
b	9.6985 ± 0.0004 Å
c	10.1017 ± 0.0003 Å
α	111.13 ± 0.003°
β	93.15 ± 0.003°
γ	108.191 ± 0.003°
Cell volume	772.96 ± 0.05 Å³
Cell temperature	100 ± 0.14 K
Ambient diffraction temperature	100 ± 0.14 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.022
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0503
Weighted residual factors for all reflections included in the refinement	0.0514
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
201843 (current)	2017-10-07	cif/ Adding structures of 1547631, 1547632, 1547633, 1547634, 1547635 via cif-deposit CGI script.	1547631.cif