Crystallography Open Database

Information card for entry 1518988

Preview

Coordinates	1518988.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pd(SIPr)2
Chemical name	Bis(N,N'-bis(2,6-diisopropylphenyl)-2-imidazolidinylidene)palladium
Formula	C54 H76 N4 Pd
Calculated formula	C54 H76 N4 Pd
SMILES	[Pd](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Palladium(0) NHC complexes: a new avenue to highly efficient phosphorescence
Authors of publication	Henwood, Adam F.; Lesieur, Mathieu; Bansal, Ashu K.; Lemaur, Vincent; Beljonne, David; Thompson, David G.; Graham, Duncan; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Cazin, Catherine S. J.; Zysman-Colman, Eli
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	5
Pages of publication	3248
a	12.889 ± 0.003 Å
b	27.082 ± 0.007 Å
c	14.073 ± 0.004 Å
α	90°
β	92.483 ± 0.004°
γ	90°
Cell volume	4908 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.236
Goodness-of-fit parameter for all reflections included in the refinement	1.237
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518988.cif
138498	2015-06-07	cif/ Updating files of 1518987, 1518988 Original log message: Adding full bibliography for 1518987--1518988.cif.	1518988.cif
134686	2015-04-04	cif/ Adding structures of 1518987, 1518988 via cif-deposit CGI script.	1518988.cif