Crystallography Open Database

Information card for entry 4068444

Preview

Coordinates	4068444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H52 Cl N3 O2 Pd
Calculated formula	C38.5 H52 Cl N3 O2 Pd
SMILES	[Pd]1(OC(=O)C)([N](Cc2c1cccc2)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
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	22.1198 ± 0.0007 Å
b	18.1254 ± 0.0006 Å
c	37.6542 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	15096.7 ± 0.9 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4068444.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068444.cif
39766	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068444 via cif-deposit CGI script.	4068444.cif