Crystallography Open Database

Information card for entry 2242333

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Structure parameters

Chemical name	Tris[4-(dimethylamino)pyridinium] pentakis(thiocyanato-κ<i>N</i>)manganate(II)
Formula	C26 H33 Mn N11 S5
Calculated formula	C26 H33 Mn N11 S5
SMILES	[Mn](N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)N(C)C.[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	10.832 ± 0.0002 Å
b	28.161 ± 0.0005 Å
c	11.3392 ± 0.0002 Å
α	90°
β	90.098 ± 0.001°
γ	90°
Cell volume	3458.9 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	2242333.cif 2242333.hkl
205716	2018-01-26	cif/ hkl/ Adding structures of 2242332, 2242333 via cif-deposit CGI script.	2242333.cif 2242333.hkl