Crystallography Open Database

Information card for entry 1505824

Preview

Coordinates	1505824.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound6
Chemical name	chloro(2,6-dichloropyrimidin-4-yl)bis(triphenylphosphoranyl)palladium
Formula	C40 H31 Cl3 N2 P2 Pd
Calculated formula	C40 H31 Cl3 N2 P2 Pd
SMILES	c1(cc(Cl)nc(Cl)n1)[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A highly regioselective amination of 6-aryl-2,4-dichloropyrimidine.
Authors of publication	Peng, Zhi-Hui; Journet, Michel; Humphrey, Guy
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	3
Pages of publication	395 - 398
a	26.119 ± 0.003 Å
b	11.3717 ± 0.0013 Å
c	25.521 ± 0.003 Å
α	90°
β	100.205 ± 0.002°
γ	90°
Cell volume	7460.3 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1119
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
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.	1505824.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505824.cif
47769	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505824 via cif-deposit CGI script.	1505824.cif