Crystallography Open Database

Information card for entry 4085322

Preview

Coordinates	4085322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H38 Cl0.5 N2.5 Pd
Calculated formula	C29 H38 Cl0.5 N2.5 Pd
Title of publication	Effect of 2-Substituents on Allyl-Supported Precatalysts for the Suzuki‒Miyaura Reaction: Relating Catalytic Efficiency to the Stability of Palladium(I) Bridging Allyl Dimers
Authors of publication	Hruszkewycz, Damian P.; Guard, Louise M.; Balcells, David; Feldman, Nicola; Hazari, Nilay; Tilset, Mats
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	381
a	19.7597 ± 0.0013 Å
b	11.8025 ± 0.0002 Å
c	24.259 ± 0.003 Å
α	90°
β	108.371 ± 0.007°
γ	90°
Cell volume	5369.2 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.097
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.2239
Goodness-of-fit parameter for all reflections included in the refinement	1.29
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4085322.cif
130373	2015-02-04	cif/ Adding structures of 4085317, 4085318, 4085319, 4085320, 4085321, 4085322 via cif-deposit CGI script.	4085322.cif