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Information card for entry 2240638
Preview
| Coordinates | 2240638.cif |
|---|---|
| Structure factors | 2240638.hkl |
| Original IUCr paper | HTML |
| Chemical name | μ-Peroxido-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[(nitrato-κ<i>O</i>)(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')dioxidouranium(VI)] |
|---|---|
| Formula | C30 H22 N8 O12 U2 |
| Calculated formula | C30 H22 N8 O12 U2 |
| SMILES | c1cccc2c3nc(c4[n]([U]5([n]12)(=O)(=O)([O]1[O]5[U]21([n]1ccccc1c1cccc(n1)c1[n]2cccc1)(=O)(=O)ON(=O)=O)ON(=O)=O)cccc4)ccc3 |
| Title of publication | Crystal structure of μ-peroxido-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis[(nitrato-κ<i>O</i>)(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')dioxidouranium(VI)] |
| Authors of publication | Kawasaki, Takeshi; Kitazawa, Takafumi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | m122 - m123 |
| a | 13.4924 ± 0.0011 Å |
| b | 10.2791 ± 0.0008 Å |
| c | 12.6977 ± 0.001 Å |
| α | 90° |
| β | 114.691 ± 0.001° |
| γ | 90° |
| Cell volume | 1600 ± 0.2 Å3 |
| Cell temperature | 90 K |
| Ambient diffraction temperature | 90 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections included in the refinement | 0.0579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.889 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240638.cif 2240638.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240638.cif 2240638.hkl |
| 136430 | 2015-05-13 | cif/ hkl/ Adding structures of 2240638 via cif-deposit CGI script. |
2240638.cif 2240638.hkl |
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Users of the data should acknowledge the original authors of the
structural data.