Crystallography Open Database

Information card for entry 4103393

Preview

Coordinates	4103393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl2 N3 O4 Pd S
Calculated formula	C13 H13 Cl2 N3 O4 Pd S
SMILES	[Pd]12([S](c3ccccc3C=[N]1Nc1[n]2cccc1)C)Cl.Cl(=O)(=O)(=O)[O-]
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	8.645 ± 0.003 Å
b	9.574 ± 0.003 Å
c	9.938 ± 0.003 Å
α	86.455 ± 0.008°
β	87.41 ± 0.009°
γ	82.196 ± 0.008°
Cell volume	812.8 ± 0.5 Å³
Cell temperature	150.1 K
Ambient diffraction temperature	150.1 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 significantly intense reflections	0.0365
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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.	4103393.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103393.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103393.cif
26374	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103393 via cif-deposit CGI script.	4103393.cif