Crystallography Open Database

Information card for entry 4079412

Preview

Coordinates	4079412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Cl N2 O5 Pd S
Calculated formula	C19 H21 Cl N2 O5 Pd S
SMILES	[Pd]12(c3c(C(=[N]2OC[S]1C)C)cccc3)C#[N]c1c(cccc1C)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	9.3813 ± 0.0012 Å
b	10.4728 ± 0.0013 Å
c	11.4417 ± 0.0014 Å
α	72.852 ± 0.002°
β	74.904 ± 0.002°
γ	77.015 ± 0.002°
Cell volume	1023.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0248
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4079412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079412.cif
72432	2013-01-21	cif/ Adding structures of 4079409, 4079410, 4079411, 4079412, 4079413, 4079414, 4079415 via cif-deposit CGI script.	4079412.cif