Crystallography Open Database

Information card for entry 4517273

Preview

Coordinates	4517273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H116 P4 Pd
Calculated formula	C64 H116 P4 Pd
SMILES	[Pd]([P](C(=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1)[P](C(=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1
Title of publication	Unraveling the High Activity of Ylide-Functionalized Phosphines in Palladium-Catalyzed Amination Reactions: A Comparative Study with CyJohnPhos and PtBu3
Authors of publication	Scharf, Lennart T.; Rodstein, Ilja; Schmidt, Michelle; Scherpf, Thorsten; Gessner, Viktoria H.
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	999
a	11.6891 ± 0.0003 Å
b	12.0707 ± 0.0005 Å
c	23.6505 ± 0.0005 Å
α	80.935 ± 0.002°
β	76.32 ± 0.002°
γ	70.62 ± 0.003°
Cell volume	3047.2 ± 0.17 Å³
Cell temperature	100.4 ± 0.6 K
Ambient diffraction temperature	100.4 ± 0.6 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
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
246261 (current)	2019-12-28	cif/ Adding structures of 4517273 via cif-deposit CGI script.	4517273.cif