Crystallography Open Database

Information card for entry 4112123

Preview

Coordinates	4112123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H36 N6 O7 Pd
Calculated formula	C19 H36 N6 O7 Pd
SMILES	[Pd](OC(=O)C)(=C1N(C=CN1C)C)(=C1N(C=CN1C)C)=C1N(C=CN1C)C.O=C([O-])C.O.O.O
Title of publication	Disubstituted Imidazolium-2-Carboxylates as Efficient Precursors to N-Heterocyclic Carbene Complexes of Rh, Ru, Ir, and Pd
Authors of publication	Adelina M. Voutchkova; Leah N. Appelhans; Anthony R. Chianese; Robert H. Crabtree
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17624 - 17625
a	9.831 ± 0.002 Å
b	14.289 ± 0.003 Å
c	18.686 ± 0.004 Å
α	90°
β	97.58 ± 0.03°
γ	90°
Cell volume	2602 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.072
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1182
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112123.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112123.cif
63744	2012-08-06	cif/ Adding structures of 4112123 via cif-deposit CGI script.	4112123.cif