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Information card for entry 4121594
Preview
| Coordinates | 4121594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H25 N7 O12 U2 |
|---|---|
| Calculated formula | C25 H25 N7 O12 U2 |
| SMILES | [U]12(=O)([n]3ccccc3)([n]3ccccc3)(ON(=O)=[O]2)(=O)[O]2[U]3([n]4ccccc4)([n]4ccccc4)(ON(=O)=[O]3)(=O)(=O)[O]12.c1ncccc1 |
| Title of publication | Photochemical water oxidation and origin of nonaqueous uranyl peroxide complexes. |
| Authors of publication | McGrail, Brendan T.; Pianowski, Laura S.; Burns, Peter C. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 13 |
| Pages of publication | 4797 - 4800 |
| a | 16.2231 ± 0.0013 Å |
| b | 15.0073 ± 0.0013 Å |
| c | 13.9043 ± 0.0012 Å |
| α | 90° |
| β | 104.265 ± 0.002° |
| γ | 90° |
| Cell volume | 3280.8 ± 0.5 Å3 |
| Cell temperature | 265 ± 2 K |
| Ambient diffraction temperature | 265 ± 2 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 | 0.115 |
| Residual factor for significantly intense reflections | 0.0589 |
| Weighted residual factors for significantly intense reflections | 0.1399 |
| Weighted residual factors for all reflections included in the refinement | 0.18 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4121594.cif |
| 179017 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15. |
4121594.cif |
| 109078 | 2014-04-08 | cif/ Adding structures of 4121594 via cif-deposit CGI script. |
4121594.cif |
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Users of the data should acknowledge the original authors of the
structural data.