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Information card for entry 1513611
Preview
| Coordinates | 1513611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C67 H98 N12 Se Si6 U2 |
|---|---|
| Calculated formula | C67 H98 N12 Se Si6 U2 |
| SMILES | [U]12345([Se][U]6789%10N(c%11ccccc%11)[Si]([N]%116CC[N]7([Si](N8c6ccccc6)(C)C)CC[N]9([Si](N%10c6ccccc6)(C)C)CC%11)(C)C)N(c6ccccc6)[Si]([N]63CC[N]4([Si](N1c1ccccc1)(C)C)CC[N]5([Si](N2c1ccccc1)(C)C)CC6)(C)C.c1(ccccc1)C |
| Title of publication | Two-electron versus one-electron reduction of chalcogens by uranium(iii): synthesis of a terminal U(v) persulfide complex |
| Authors of publication | Camp, Clément; Antunes, Maria Augusta; García, Gregorio; Ciofini, Ilaria; Santos, Isabel C.; Pécaut, Jacques; Almeida, Manuel; Marçalo, Joaquim; Mazzanti, Marinella |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 2 |
| Pages of publication | 841 |
| a | 18.1375 ± 0.0003 Å |
| b | 17.5716 ± 0.0004 Å |
| c | 22.6446 ± 0.0005 Å |
| α | 90° |
| β | 90.9355 ± 0.0019° |
| γ | 90° |
| Cell volume | 7216 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0958 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0742 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513611.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513611.cif |
| 105086 | 2014-03-11 | cif/ Adding structures of 1513610, 1513611, 1513612, 1513613, 1513614 via cif-deposit CGI script. |
1513611.cif |
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