Crystallography Open Database

Information card for entry 4087100

Preview

Coordinates	4087100.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PdCl(allyl)(CNArDipp2)
Formula	C36 H46 Cl N O0.5 Pd
Calculated formula	C36 H46 Cl N O0.5 Pd
Title of publication	Synthetic and Mechanistic Interrogation of Pd/Isocyanide-Catalyzed Cross-Coupling: π-Acidic Ligands Enable Self-Aggregating Monoligated Pd(0) Intermediates
Authors of publication	Barnett, Brandon R.; Labios, Liezel A.; Stauber, Julia M.; Moore, Curtis E.; Rheingold, Arnold L.; Figueroa, Joshua S.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	4
Pages of publication	944
a	22.184 ± 0.006 Å
b	18.952 ± 0.005 Å
c	16.253 ± 0.005 Å
α	90°
β	105.03 ± 0.003°
γ	90°
Cell volume	6600 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.0553
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
193331 (current)	2017-03-04	cif/ Adding structures of 4087099, 4087100, 4087101, 4087102, 4087103, 4087104, 4087105 via cif-deposit CGI script.	4087100.cif