Crystallography Open Database

Information card for entry 2241329

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Structure parameters

Chemical name	Triaqua(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate
Formula	C20 H30 Mn N8 O3 S2
Calculated formula	C20 H30 Mn N8 O3 S2
SMILES	C(=N[Mn]([OH2])([OH2])([n]1cc(C)nc(c1)C)(N=C=S)[OH2])=S.c1(cnc(cn1)C)C.c1(cnc(cn1)C)C
Title of publication	Crystal structure of triaqua(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate
Authors of publication	Suckert, Stefan; Wöhlert, Susanne; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	m223 - m224
a	15.365 ± 0.001 Å
b	27.963 ± 0.0014 Å
c	7.0816 ± 0.0005 Å
α	90°
β	93.59 ± 0.03°
γ	90°
Cell volume	3036.6 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1366
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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.	2241329.cif
170407	2015-11-19	cif/ Adding structures of 2241329 via cif-deposit CGI script.	2241329.cif