Crystallography Open Database

Information card for entry 4500229

Preview

Coordinates	4500229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 Cl N3 O4 Pd S
Calculated formula	C15 H14 Cl N3 O4 Pd S
SMILES	[Pd]12(c3c(N=[N]2c2c([S]1C)cccc2)cccc3)[N]#CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Link between Isostructurality, Polymorphism, and Weak Interactions in Palladacycle Crystals: Chemical Insight
Authors of publication	Singh, Amit; Ramanan, Arunachalam; Bandyopadhyay, Debkumar
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	7
Pages of publication	2743
a	13.571 ± 0.002 Å
b	6.8775 ± 0.0011 Å
c	19.372 ± 0.003 Å
α	90°
β	100.397 ± 0.003°
γ	90°
Cell volume	1778.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0968
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	1.28
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
179533 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/02.	4500229.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500229.cif
34411	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500225, 4500226, 4500227, 4500228, 4500229, 4500230, 4500231, 4500232, 4500233, 4500234, 4500235, 4500236, 4500237, 4500238 via cif-deposit CGI script.	4500229.cif