Crystallography Open Database

Information card for entry 4103392

Preview

Coordinates	4103392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Cl N3 Pd S
Calculated formula	C13 H12 Cl N3 Pd S
SMILES	[Pd]12(n3c(=N[N]2=Cc2c([S]1C)cccc2)cccc3)Cl
Title of publication	Synthesis of Metal-Hydrazone Complexes and Vapochromic Behavior of Their Hydrogen-Bonded Proton-Transfer Assemblies
Authors of publication	Atsushi Kobayashi; Masa-aki Dosen; Mee Chang; Kiyohiko Nakajima; Shin-ichiro Noro; Masako Kato
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	15286 - 15298
a	7.297 ± 0.003 Å
b	8.506 ± 0.003 Å
c	21.594 ± 0.008 Å
α	90°
β	92.523 ± 0.006°
γ	90°
Cell volume	1339 ± 0.9 Å³
Cell temperature	153.1 K
Ambient diffraction temperature	153.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for all reflections included in the refinement	0.0899
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4103392.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103392.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103392.cif
26373	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103392 via cif-deposit CGI script.	4103392.cif