Crystallography Open Database

Information card for entry 4500228

Preview

Coordinates	4500228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H11 N3 O3 Pd S
Calculated formula	C13 H11 N3 O3 Pd S
SMILES	[Pd]12(c3c(N=[N]2c2c([S]1C)cccc2)cccc3)ON(=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	12.525 ± 0.005 Å
b	8.55 ± 0.003 Å
c	26.157 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2801.1 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1017
Residual factor for significantly intense reflections	0.0929
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.354
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.	4500228.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500228.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.	4500228.cif