Crystallography Open Database

Information card for entry 4081401

Preview

Coordinates	4081401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H98 N4 Pd2
Calculated formula	C76 H98 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	26.4612 ± 0.0007 Å
b	15.0518 ± 0.0004 Å
c	16.9005 ± 0.0012 Å
α	90°
β	94.665 ± 0.007°
γ	90°
Cell volume	6709 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0748
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	4081401.cif
89222	2013-10-09	cif/ Adding structures of 4081401, 4081402, 4081403, 4081404, 4081405 via cif-deposit CGI script.	4081401.cif