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Information card for entry 7240623
Preview
| Coordinates | 7240623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H25 N7 O15 Th |
|---|---|
| Calculated formula | C27 H25 N7 O15 Th |
| SMILES | [Th]123456(OC(=O)c7[n]4c(C(=O)O1)ccc7)(OC(=O)c1[n]6c(C(=O)O3)ccc1)OC(=O)c1[n]5c(C(=O)O2)ccc1.O.O.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.O |
| Title of publication | Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu. |
| Authors of publication | Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 25 |
| Pages of publication | 14293 - 14308 |
| a | 9.8122 ± 0.0006 Å |
| b | 20.4453 ± 0.0011 Å |
| c | 15.9721 ± 0.0008 Å |
| α | 90° |
| β | 104.283 ± 0.002° |
| γ | 90° |
| Cell volume | 3105.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0399 |
| Residual factor for significantly intense reflections | 0.0251 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240623.cif |
| 253995 | 2020-07-06 | cif/ Updating files of 7240623, 7240624, 7240625, 7240626 Original log message: Adding full bibliography for 7240623--7240626.cif. |
7240623.cif |
| 252641 | 2020-06-04 | cif/ Adding structures of 7240623, 7240624, 7240625, 7240626 via cif-deposit CGI script. |
7240623.cif |
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Users of the data should acknowledge the original authors of the
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