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Information card for entry 2020387
Preview
| Coordinates | 2020387.cif |
|---|---|
| Structure factors | 2020387.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Aqua(nitrato-κ<i>O</i>)dioxido{2-[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-κ<i>N</i>^4^]phenolato-κ<i>O</i>}uranium(VI) acetonitrile monosolvate monohydrate |
|---|---|
| Formula | C15 H16 N6 O8 U |
| Calculated formula | C15 H16 N6 O8 U |
| SMILES | [U]12(Oc3ccccc3c3[n]1c(n[nH]3)c1[n]2cccc1)(=O)(=O)([OH2])ON(=O)=O.N#CC.O |
| Title of publication | Crystal structure of aqua(nitrato-κ<i>O</i>)dioxido{2-[3-(pyridin-2-yl-κ<i>N</i>)-1<i>H</i>-1,2,4-triazol-5-yl-κ<i>N</i>^4^]phenolato-κ<i>O</i>}uranium(VI) acetonitrile monosolvate monohydrate |
| Authors of publication | Vashchenko, Oleksandr; Raspertova, Ilona; Dyakonenko, Viktoriya; Shishkina, Svitlana; Khomenko, Dmytro; Doroschuk, Roman; Lampeka, Rostislav |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 111 - 113 |
| a | 12.0962 ± 0.0003 Å |
| b | 7.87839 ± 0.00017 Å |
| c | 20.4041 ± 0.0004 Å |
| α | 90° |
| β | 94.829 ± 0.002° |
| γ | 90° |
| Cell volume | 1937.58 ± 0.07 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 5 |
| 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.0287 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020387.cif 2020387.hkl |
| 177479 | 2016-03-04 | cif/ Updating files of 2020387 Original log message: Adding full bibliography for 2020387.cif. |
2020387.cif 2020387.hkl |
| 174445 | 2016-01-14 | cif/ hkl/ Adding structures of 2020387 via cif-deposit CGI script. |
2020387.cif 2020387.hkl |
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