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Information card for entry 7122387
Preview
| Coordinates | 7122387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H14 I2 N8 O20 Pu |
|---|---|
| Calculated formula | C10 H14 I2 N8 O20 Pu |
| Title of publication | Plutonium chlorido nitrato complexes: ligand competition and computational metrics for assembly and bonding. |
| Authors of publication | Surbella, Robert G.; Ducati, Lucas C.; Autschbach, Jochen; Pellegrini, Kristi L.; McNamara, Bruce K.; Schwantes, Jon M.; Cahill, Christopher L. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 85 |
| Pages of publication | 12014 - 12017 |
| a | 8.7845 ± 0.0007 Å |
| b | 12.3118 ± 0.001 Å |
| c | 12.6497 ± 0.0011 Å |
| α | 90° |
| β | 96.447 ± 0.001° |
| γ | 90° |
| Cell volume | 1359.45 ± 0.19 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122387.cif |
| 228382 | 2019-11-17 | cif/ Updating files of 7122387, 7122388, 7122389, 7122390 Original log message: Adding full bibliography for 7122387--7122390.cif. |
7122387.cif |
| 211201 | 2018-09-28 | cif/ Adding structures of 7122387, 7122388, 7122389, 7122390 via cif-deposit CGI script. |
7122387.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.