Crystallography Open Database

Information card for entry 2244119

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Structure parameters

Chemical name	Tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)
Formula	C26 H28 Mn N6 S2
Calculated formula	C26 H28 Mn N6 S2
SMILES	C(=N[Mn]([n]1cc(ccc1)C)([n]1cc(ccc1)C)(N=C=S)([n]1cc(ccc1)C)[n]1cc(ccc1)C)=S
Title of publication	Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)
Authors of publication	Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2022
Journal volume	78
Journal issue	7
Pages of publication	755 - 760
a	17.47811 ± 0.0001 Å
b	8.9357 ± 0.00006 Å
c	17.36177 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2711.55 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0782
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
276466 (current)	2022-07-01	cif/ hkl/ Adding structures of 2244119, 2244120 via cif-deposit CGI script.	2244119.cif 2244119.hkl