Crystallography Open Database

Information card for entry 1567954

Preview

Coordinates	1567954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H63 Cl5 P2 Pd
Calculated formula	C38 H63 Cl5 P2 Pd
SMILES	[Pd](Cl)(Cl)([P]([C@H]([P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1ccccc1)(C1CCCCC1)C1CCCCC1)Cl.ClCCl
Title of publication	Formation of exceptional monomeric YPhos–PdCl2 complexes with high activities in coupling reactions
Authors of publication	Rodstein, Ilja; Kelling, Leif; Löffler, Julian; Scherpf, Thorsten; Sarbajna, Abir; Andrada, Diego M.; Gessner, Viktoria H.
Journal of publication	Chemical Science
Year of publication	2022
a	12.62782 ± 0.0001 Å
b	17.78901 ± 0.00012 Å
c	18.10483 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	4067 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0203
Residual factor for significantly intense reflections	0.0197
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0522
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279215 (current)	2022-11-11	cif/ Adding structures of 1567953, 1567954, 1567955, 1567956, 1567957, 1567958, 1567959, 1567960, 1567961, 1567962 via cif-deposit CGI script.	1567954.cif