Crystallography Open Database

Information card for entry 4081404

Preview

Coordinates	4081404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H90 N4 Pd2
Calculated formula	C71 H90 N4 Pd2
Title of publication	Synthesis and Properties of NHC-Supported Palladium(I) Dimers with Bridging Allyl, Cyclopentadienyl, and Indenyl Ligands
Authors of publication	Dai, Wei; Chalkley, Matthew J.; Brudvig, Gary W.; Hazari, Nilay; Melvin, Patrick R.; Pokhrel, Ravi; Takase, Michael K.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	18
Pages of publication	5114
a	12.2057 ± 0.0003 Å
b	15.0286 ± 0.0004 Å
c	19.8101 ± 0.0014 Å
α	70.805 ± 0.005°
β	88.84 ± 0.006°
γ	66.416 ± 0.005°
Cell volume	3119.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.038
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
178703 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/14.	4081404.cif
89222	2013-10-09	cif/ Adding structures of 4081401, 4081402, 4081403, 4081404, 4081405 via cif-deposit CGI script.	4081404.cif