Crystallography Open Database

Information card for entry 4081403

Preview

Coordinates	4081403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H116 N4 O4 Pd2
Calculated formula	C84 H116 N4 O4 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	10.6789 ± 0.0002 Å
b	14.1144 ± 0.0003 Å
c	14.2052 ± 0.001 Å
α	106.71 ± 0.007°
β	103.424 ± 0.007°
γ	105.598 ± 0.007°
Cell volume	1860.7 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4081403.cif
89222	2013-10-09	cif/ Adding structures of 4081401, 4081402, 4081403, 4081404, 4081405 via cif-deposit CGI script.	4081403.cif