Crystallography Open Database

Information card for entry 1504949

Preview

Coordinates	1504949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H61 Cl N2 Pd
Calculated formula	C56 H61 Cl N2 Pd
SMILES	[Pd]12(Cl)(=C3N([C@H]([C@@H](N3c3c4ccccc4ccc3C(C)C)c3ccccc3)c3ccccc3)c3c4ccccc4ccc3C(C)C)C[CH]1=[CH]2c1ccccc1.CCCCCC
Title of publication	Matching the chirality of monodentate N-heterocyclic carbene ligands: a case study on well-defined palladium complexes for the asymmetric alpha-arylation of amides.
Authors of publication	Luan, Xinjun; Mariz, Ronaldo; Robert, Carine; Gatti, Michele; Blumentritt, Sascha; Linden, Anthony; Dorta, Reto
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5569 - 5572
a	12.3227 ± 0.0002 Å
b	15.878 ± 0.0003 Å
c	13.5239 ± 0.0002 Å
α	90°
β	113.169 ± 0.0012°
γ	90°
Cell volume	2432.67 ± 0.07 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504949.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504949.cif
42491	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504949 via cif-deposit CGI script.	1504949.cif