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Information card for entry 2241329
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Coordinates | 2241329.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Triaqua(2,6-dimethylpyrazine-κ<i>N</i>^4^)bis(thiocyanato-κ<i>N</i>)manganese(II) 2,5-dimethylpyrazine disolvate |
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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 Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2241329.html
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Users of the data should acknowledge the original authors of the
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