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Information card for entry 2203731
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Coordinates | 2203731.cif |
---|---|
Original IUCr paper | HTML |
Common name | Aqua[N,N'-bis(2-oxidophenylmethyleneimino)-1,3- diaminopropane](thiocyanato)iron(III) |
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Chemical name | aqua{2,2'-[propane-1,3- diylbis(nitrilomethylidene)]diphenolato}(thiocyanato)iron(III)) |
Formula | C18 H18 Fe N3 O3 S |
Calculated formula | C18 H18 Fe N3 O3 S |
SMILES | [Fe]123([N](=Cc4c(O2)cccc4)CCC[N]1=Cc1ccccc1O3)(N=C=S)[OH2] |
Title of publication | Aqua[<i>N</i>,<i>N</i>'-bis(2-oxidophenylmethyleneimino)-1,3-diaminopropane](thiocyanato)iron(III) |
Authors of publication | You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 6 |
Pages of publication | m794 - m796 |
a | 12.82 ± 0.05 Å |
b | 6.96 ± 0.02 Å |
c | 21.49 ± 0.07 Å |
α | 90° |
β | 106.51 ± 0.06° |
γ | 90° |
Cell volume | 1838 ± 11 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.141 |
Residual factor for significantly intense reflections | 0.0581 |
Weighted residual factors for significantly intense reflections | 0.1124 |
Weighted residual factors for all reflections included in the refinement | 0.1372 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.847 |
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/2203731.html
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Users of the data should acknowledge the original authors of the
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