Crystallography Open Database

Information card for entry 4068440

Preview

Coordinates	4068440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Cl N3 Pd
Calculated formula	C32 H40 Cl N3 Pd
SMILES	[Pd]1([N](Cc2c1cccc2)(C)C)(Cl)=C1N(C=CN1c1c(cccc1)C(C)(C)C)c1c(cccc1)C(C)(C)C
Title of publication	Practical One-Pot, Three-Component Synthesis of N-Heterocyclic Carbene (NHC) Ligated Palladacycles Derived fromN,N-Dimethylbenzylamine
Authors of publication	Kantchev, Eric Assen B.; Ying, Jackie Y.
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	1
Pages of publication	289
a	13.5849 ± 0.0006 Å
b	16.2049 ± 0.0007 Å
c	14.0474 ± 0.0006 Å
α	90°
β	106.585 ± 0.001°
γ	90°
Cell volume	2963.8 ± 0.2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0773
Weighted residual factors for all reflections included in the refinement	0.0801
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
178574 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/84.	4068440.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068440.cif
39762	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068440 via cif-deposit CGI script.	4068440.cif