Crystallography Open Database

Information card for entry 4308642

Preview

Coordinates	4308642.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ni(tsalamo)]
Formula	C16 H14 N2 Ni O2 S2
Calculated formula	C16 H14 N2 Ni O2 S2
SMILES	[Ni]123[N](=Cc4c(S1)cccc4)OCCO[N]2=Cc1c(cccc1)S3
Title of publication	Novel Thiosalamo Ligand as a Remarkably Stable N2S2 Salen-Type Chelate and Synthesis of a Nickel(II) Complex
Authors of publication	Shigehisa Akine; Tatsuya Nabeshima
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	1205 - 1207
a	8.0198 ± 0.0007 Å
b	19.6504 ± 0.0014 Å
c	9.8681 ± 0.0007 Å
α	90°
β	94.882 ± 0.003°
γ	90°
Cell volume	1549.5 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179124 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/86.	4308642.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308642.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308642.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308642.cif