Crystallography Open Database

Information card for entry 1547634

Preview

Coordinates	1547634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H110 N4 P4 Pd3
Calculated formula	C52 H110 N4 P4 Pd3
SMILES	[Pd](C#N)(C#[N][PdH]([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)(C#N)C#[N][PdH]([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	12.1372 ± 0.0002 Å
b	16.2799 ± 0.0002 Å
c	16.5783 ± 0.0003 Å
α	90°
β	110.126 ± 0.002°
γ	90°
Cell volume	3075.72 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0329
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1547634.cif