Crystallography Open Database

Information card for entry 4324766

Preview

Coordinates	4324766.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 N3 O3 S
Calculated formula	C23 H33 N3 O3 S
SMILES	S(\C(=N/N=C/c1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C)NC=C(C(=O)C)C(=O)C)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	10.0352 ± 0.0013 Å
b	14.3427 ± 0.0016 Å
c	17.316 ± 0.002 Å
α	78.711 ± 0.007°
β	79.905 ± 0.007°
γ	87.707 ± 0.008°
Cell volume	2406.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1967
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	4324766.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324766.cif
43217	2012-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4324766 via cif-deposit CGI script.	4324766.cif