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Information card for entry 2230301
Preview
Coordinates | 2230301.cif |
---|---|
Structure factors | 2230301.hkl |
Original IUCr paper | HTML |
Chemical name | Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc tetrahydrate |
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Formula | C13 H19 N5 O9 S2 Zn |
Calculated formula | C13 H19 N5 O9 S2 Zn |
SMILES | [Zn]123([OH2])(OC(=O)c4[n]3c(ccc4)C(=O)O1)[n]1c(csc1N)c1[n]2c(N)sc1.O.O.O.O |
Title of publication | Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc tetrahydrate |
Authors of publication | Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 6 |
Pages of publication | m683 - m684 |
a | 10.0529 ± 0.0019 Å |
b | 7.0833 ± 0.0013 Å |
c | 27.72 ± 0.006 Å |
α | 90° |
β | 93.96 ± 0.003° |
γ | 90° |
Cell volume | 1969.2 ± 0.7 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0905 |
Residual factor for significantly intense reflections | 0.0517 |
Weighted residual factors for significantly intense reflections | 0.1011 |
Weighted residual factors for all reflections included in the refinement | 0.1193 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2230301.html
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