Crystallography Open Database

Information card for entry 1514858

Preview

Coordinates	1514858.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichlorobis(3-benzyl-1-butylimdazolium)palladium(II)
Formula	C28 H36 Cl2 N4 Pd
Calculated formula	C28 H36 Cl2 N4 Pd
SMILES	[Pd](Cl)(Cl)(=C1N(Cc2ccccc2)C=CN1CCCC)=C1N(Cc2ccccc2)C=CN1CCCC
Title of publication	Sterically tuned Ag(I)- and Pd(II)-N-heterocyclic carbene complexes of imidazol-2-ylidenes: synthesis, crystal structures, and in vitro antibacterial and anticancer studies.
Authors of publication	Haque, Rosenani A.; Salman, Abbas Washeel; Budagumpi, Srinivasa; Abdullah, Amirul Al-Ashraf; Majid, Amin M S Abdul
Journal of publication	Metallomics : integrated biometal science
Year of publication	2013
Journal volume	5
Journal issue	6
Pages of publication	760 - 769
a	11.629 ± 0.003 Å
b	8.662 ± 0.002 Å
c	16.71 ± 0.003 Å
α	90°
β	122.315 ± 0.013°
γ	90°
Cell volume	1422.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0599
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1542
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 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.	1514858.cif
110369	2014-04-18	cif/ Adding structures of 1514856, 1514857, 1514858 via cif-deposit CGI script.	1514858.cif