Crystallography Open Database

Information card for entry 7116318

Preview

Coordinates	7116318.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(naphtylpyridine)(pyridine)palladiumchloride
Formula	C20 H15 Cl N2 Pd
Calculated formula	C20 H15 Cl N2 Pd
SMILES	[Pd]1(c2c(c3cccc[n]13)c1c(cc2)cccc1)(Cl)[n]1ccccc1
Title of publication	Metal controlled regioselectivity in the cyclometallation of 2-(1-naphthyl)-pyridine
Authors of publication	Mikhail Kondrashov; Sudarkodi Raman; Ola F. Wendt
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	911
a	12.553 ± 0.0007 Å
b	15.1519 ± 0.0009 Å
c	9.3199 ± 0.0005 Å
α	90°
β	111.79 ± 0.04°
γ	90°
Cell volume	1646 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0354
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
180277 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116318.cif
129541	2015-01-12	cif/ Adding structures of 7116317, 7116318 via cif-deposit CGI script.	7116318.cif