Crystallography Open Database

Information card for entry 4069453

Preview

Coordinates	4069453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 Cl N2 P Pd
Calculated formula	C38 H30 Cl N2 P Pd
SMILES	c12[N]3=P(c4c(cccc4)[Pd]3([N](=C(c2cccc1)c1ccccc1)c1ccc(cc1)C)Cl)(c1ccccc1)c1ccccc1
Title of publication	Reversible Orthopalladation of Phosphinimine−Imine Dichloropalladium(II) Complexes
Authors of publication	Wallis, Christopher J.; Kraft, Ira L.; Murphy, Jeffrey N.; Patrick, Brian O.; Mehrkhodavandi, Parisa
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	13
Pages of publication	3889
a	12.2462 ± 0.001 Å
b	21.9905 ± 0.0018 Å
c	12.1611 ± 0.001 Å
α	90°
β	112.617 ± 0.003°
γ	90°
Cell volume	3023.1 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0506
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0614
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
178583 (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 4/06/94.	4069453.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069453.cif
40295	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069449, 4069450, 4069451, 4069452, 4069453, 4069454 via cif-deposit CGI script.	4069453.cif