Crystallography Open Database

Information card for entry 2023083

2023082 << 2023083 >> 2023084

Preview

Coordinates	2023083.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tris(2-methylpyridine <i>N</i>-oxide-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)
Formula	C20 H21 Co N5 O3 S2
Calculated formula	C20 H21 Co N5 O3 S2
SMILES	[Co](N=C=S)(N=C=S)([O]=n1c(cccc1)C)([O]=n1c(cccc1)C)[O]=n1c(cccc1)C
Title of publication	Synthesis, crystal structure and properties of the trigonal–bipyramidal complex tris(2-methylpyridine N-oxide-κO)bis(thiocyanato-κN)cobalt(II)
Authors of publication	Näther, Christian; Jess, Inke
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	5
a	11.902 ± 0.0002 Å
b	26.4007 ± 0.0002 Å
c	7.1933 ± 0.0001 Å
α	90°
β	104.299 ± 0.001°
γ	90°
Cell volume	2190.26 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.089
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
291226 (current)	2024-04-16	cif/ Adding structures of 2023083 via cif-deposit CGI script.	2023083.cif