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Information card for entry 4108981
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| Coordinates | 4108981.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | UO2(Ac)2(Meimid)2 (Ac = CH3COO, Meimid = 1-methyl-imidazole) |
|---|---|
| Formula | C12 H18 N4 O6 U |
| Calculated formula | C12 H18 N4 O6 U |
| SMILES | [U]12([n]3cn(cc3)C)([n]3cn(cc3)C)(=O)(=O)([O]=C(C)O1)[O]=C(C)O2 |
| Title of publication | Interactions of 1-Methylimidazole with UO2(CH3CO2)2 and UO2(NO3)2: Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding to the Uranyl Ion |
| Authors of publication | Keith E. Gutowski; Violina A. Cocalia; Scott T. Griffin; Nicholas J. Bridges; David A. Dixon; Robin D. Rogers |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 526 - 536 |
| a | 7.4534 ± 0.0012 Å |
| b | 7.9041 ± 0.0013 Å |
| c | 7.9896 ± 0.0013 Å |
| α | 106.47 ± 0.002° |
| β | 93.962 ± 0.003° |
| γ | 113.016 ± 0.003° |
| Cell volume | 406.72 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0182 |
| Residual factor for significantly intense reflections | 0.0182 |
| Weighted residual factors for significantly intense reflections | 0.0464 |
| Weighted residual factors for all reflections included in the refinement | 0.0464 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4108981.cif |
| 171653 | 2015-12-20 | cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4. |
4108981.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108981.cif |
| 57714 | 2012-05-18 | cif/ Adding structures of 4108981 via cif-deposit CGI script. |
4108981.cif |
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Users of the data should acknowledge the original authors of the
structural data.