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Information card for entry 2018406
Preview
| Coordinates | 2018406.cif |
|---|---|
| Structure factors | 2018406.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis(methanol-κ<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5- diyl)diphenolato-κ^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI) methanol monosolvate |
|---|---|
| Formula | C17 H21 N3 O7 U |
| Calculated formula | C17 H21 N3 O7 U |
| SMILES | [U]12([n]3c(n[nH]c3c3c(O2)cccc3)c2c(O1)cccc2)([OH]C)([OH]C)(=O)=O.OC |
| Title of publication | Bis(methanol-κ<i>O</i>)dioxido[3,3'-(1<i>H</i>-1,2,4-triazole-3,5-diyl)diphenolato-κ^3^<i>O</i>,<i>N</i>^4^,<i>O</i>']uranium(VI) methanol monosolvate |
| Authors of publication | Raspertova, Ilona; Doroschuk, Roman; Khomenko, Dmytro; Lampeka, Rostislav |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | m61 - m63 |
| a | 11.0737 ± 0.0011 Å |
| b | 18.0705 ± 0.0017 Å |
| c | 20.1156 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4025.3 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0559 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018406.cif 2018406.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018406.cif 2018406.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018406.cif 2018406.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018406.cif 2018406.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018406.cif 2018406.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018406.cif 2018406.hkl |
| 50970 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018406 via cif-deposit CGI script. |
2018406.cif |
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Users of the data should acknowledge the original authors of the
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