Crystallography Open Database

Information card for entry 4125878

Preview

Coordinates	4125878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H54 Br8 P2 Pd2
Calculated formula	C24 H54 Br8 P2 Pd2
SMILES	[Pd]1(Br)(Br)[Br][Pd]([Br]1)(Br)Br.Br[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.Br[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Understanding the Unusual Reduction Mechanism of Pd(II) to Pd(I): Uncovery of Hidden Species and Implications in Catalytic Cross-Coupling Reactions.
Authors of publication	Johansson Seechurn, Carin C. C.; Sperger, Theresa; Scrase, Thomas G.; Schoenebeck, Franziska; Colacot, Thomas J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	17.8809 ± 0.0002 Å
b	15.7708 ± 0.0002 Å
c	28.0382 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7906.66 ± 0.17 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
194663 (current)	2017-04-04	cif/ Adding structures of 4125878 via cif-deposit CGI script.	4125878.cif