Crystallography Open Database

Information card for entry 2242332

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Structure parameters

Chemical name	Bis[4-(dimethylamino)pyridinium] tetrakis(thiocyanato-κ<i>N</i>)manganate(II)
Formula	C18 H22 Mn N8 S4
Calculated formula	C18 H22 Mn N8 S4
SMILES	[Mn](N=C=S)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)N(C)C.[nH+]1ccc(cc1)N(C)C
Title of publication	Crystal structures of bis[4-(dimethylamino)pyridinium] tetrakis(thiocyanato-κ<i>N</i>)manganate(II) and tris[4-(dimethylamino)pyridinium] pentakis(thiocyanato-κ<i>N</i>)manganate(II)
Authors of publication	Neumann, Tristan; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	1
Pages of publication	15 - 20
a	8.5079 ± 0.0004 Å
b	10.4356 ± 0.0005 Å
c	14.9899 ± 0.0007 Å
α	93.748 ± 0.004°
β	90.464 ± 0.004°
γ	112.585 ± 0.003°
Cell volume	1225.39 ± 0.1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0418
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242332.cif 2242332.hkl
205716	2018-01-26	cif/ hkl/ Adding structures of 2242332, 2242333 via cif-deposit CGI script.	2242332.cif 2242332.hkl