Crystallography Open Database

Information card for entry 4079411

Preview

Coordinates	4079411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H34 Cl N2 O5 P Pd
Calculated formula	C35 H34 Cl N2 O5 P Pd
SMILES	[Pd]12(c3c(C(=[N]2OCc2[n]1cccc2)C)cccc3)[P](c1ccc(cc1)C)(c1ccc(cc1)C)c1ccc(cc1)C.Cl(=O)(=O)(=O)[O-]
Title of publication	From ChelateC,N-Cyclopalladated Oximes toC,N,N′-,C,N,S-, orC,N,C′-Pincer Palladium(II) Complexes by Formation of Oxime Ether Ligands
Authors of publication	Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	21
Pages of publication	7434
a	10.8421 ± 0.0009 Å
b	19.6837 ± 0.0017 Å
c	15.0237 ± 0.0013 Å
α	90°
β	92.141 ± 0.002°
γ	90°
Cell volume	3204 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0331
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
178683 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/94.	4079411.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079411.cif
72432	2013-01-21	cif/ Adding structures of 4079409, 4079410, 4079411, 4079412, 4079413, 4079414, 4079415 via cif-deposit CGI script.	4079411.cif