Crystallography Open Database

Information card for entry 4324767

Preview

Coordinates	4324767.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H35 N3 O4 S Zn
Calculated formula	C24 H35 N3 O4 S Zn
SMILES	[Zn]123(Oc4c(cc(cc4C=[N]2N=C(SC)N3C=C(C(=[O]1)C)C(=O)C)C(C)(C)C)C(C)(C)C)[OH]C
Title of publication	Syntheses, Electronic Structures, and EPR/UV-Vis-NIR Spectroelectrochemistry of Nickel(II), Copper(II), and Zinc(II) Complexes with a Tetradentate Ligand Based on S-Methylisothiosemicarbazide
Authors of publication	Vladimir B. Arion; Peter Rapta; Joshua Telser; Sergiu S. Shova; Martin Breza; Karol Lušpai; Jozef Kožišek
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	2918 - 2931
a	10.4094 ± 0.0004 Å
b	9.2257 ± 0.0004 Å
c	27.756 ± 0.001 Å
α	90°
β	97.096 ± 0.002°
γ	90°
Cell volume	2645.1 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179350 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/47.	4324767.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324767.cif
43218	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324767 via cif-deposit CGI script.	4324767.cif