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Information card for entry 7029238
Preview
| Coordinates | 7029238.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H18 N2 O S2 |
|---|---|
| Calculated formula | C11 H18 N2 O S2 |
| SMILES | [S-]C(=S)c1n(CC(O)(C)C)cc[n+]1C(C)C |
| Title of publication | Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex. |
| Authors of publication | Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2014 |
| Journal volume | 43 |
| Journal issue | 1 |
| Pages of publication | 34 - 37 |
| a | 8.4671 ± 0.0005 Å |
| b | 11.5196 ± 0.0007 Å |
| c | 14.1073 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1375.99 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.7108 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7029238.cif |
| 179998 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/92. |
7029238.cif |
| 105551 | 2014-03-12 | cif/ Adding structures of 7029235, 7029236, 7029237, 7029238 via cif-deposit CGI script. |
7029238.cif |
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Users of the data should acknowledge the original authors of the
structural data.