Crystallography Open Database

Information card for entry 4068442

Preview

Coordinates	4068442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H50 Cl N3 Pd
Calculated formula	C36 H50 Cl N3 Pd
SMILES	[Pd]1(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)(Cl)[N](Cc2c1cccc2)(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	15.2685 ± 0.0007 Å
b	13.3002 ± 0.0006 Å
c	17.3267 ± 0.0008 Å
α	90°
β	102.811 ± 0.001°
γ	90°
Cell volume	3431 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0857
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	4068442.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4068442.cif
39764	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4068442 via cif-deposit CGI script.	4068442.cif