Crystallography Open Database

Information card for entry 4500231

Preview

Coordinates	4500231.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Br Cl N2 Pd S
Calculated formula	C13 H10 Br Cl N2 Pd S
SMILES	c12N=[N]3[Pd](c1cc(Cl)cc2)(Br)[S](c1c3cccc1)C
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	7.4604 ± 0.0009 Å
b	8.9195 ± 0.001 Å
c	11.2089 ± 0.0013 Å
α	106.434 ± 0.002°
β	93.494 ± 0.003°
γ	96.418 ± 0.002°
Cell volume	707.56 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0348
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.212
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.	4500231.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500231.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.	4500231.cif