Crystallography Open Database

Information card for entry 4081405

Preview

Coordinates	4081405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H110 N4 Pd2
Calculated formula	C93 H110 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	13.0237 ± 0.0003 Å
b	14.3884 ± 0.0003 Å
c	21.078 ± 0.0015 Å
α	90°
β	98.096 ± 0.007°
γ	90°
Cell volume	3910.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0489
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0712
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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.	4081405.cif
89222	2013-10-09	cif/ Adding structures of 4081401, 4081402, 4081403, 4081404, 4081405 via cif-deposit CGI script.	4081405.cif