Crystallography Open Database

Information card for entry 4317748

Preview

Coordinates	4317748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 N6 O5 S4 Zn
Calculated formula	C16 H31 N6 O5 S4 Zn
Title of publication	Metal-Induced Cyclization of Thiosemicarbazones Derived from β-Keto Amides and β-Keto Esters: Open-Chain and Cyclized Ligands in Zinc(II) Complexes
Authors of publication	José S. Casas; María V. Castaño; Eduardo E. Castellano; Javier Ellena; María S. García-Tasende; Ángeles Gato; Agustín Sánchez; Luisa M. Sanjuán; José Sordo
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	1550 - 1557
a	15.266 ± 0.009 Å
b	20.072 ± 0.005 Å
c	8.277 ± 0.001 Å
α	90°
β	100.17 ± 0.03°
γ	90°
Cell volume	2496.4 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179257 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/77.	4317748.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4317748.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317748.cif
14026	2011-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4317748 via cif-deposit CGI script.	4317748.cif