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Information card for entry 7024323
Preview
| Coordinates | 7024323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 N5 S |
|---|---|
| Calculated formula | C18 H21 N5 S |
| SMILES | S=C(Nc1ccccc1)C(n1nc(cc1C)C)n1nc(cc1C)C |
| Title of publication | New achiral and chiral NNE heteroscorpionate ligands. Synthesis of homoleptic lithium complexes as well as halide and alkyl scandium and yttrium complexes. |
| Authors of publication | Otero, Antonio; Lara-Sánchez, Agustín; Fernández-Baeza, Juan; Martínez-Caballero, Emilia; Márquez-Segovia, Isabel; Alonso-Moreno, Carlos; Sánchez-Barba, Luis F; Rodríguez, Ana M; López-Solera, Isabel |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 3 |
| Pages of publication | 930 - 940 |
| a | 12.048 ± 0.002 Å |
| b | 11.477 ± 0.002 Å |
| c | 13.263 ± 0.005 Å |
| α | 90° |
| β | 90.43 ± 0.03° |
| γ | 90° |
| Cell volume | 1833.9 ± 0.8 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1916 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1301 |
| Weighted residual factors for all reflections included in the refinement | 0.1905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.844 |
| Diffraction radiation wavelength | 0.71073 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. |
7024323.cif |
| 179948 | 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 7/02/43. |
7024323.cif |
| 92402 | 2014-01-12 | cif/ Adding structures of 7024323, 7024324, 7024325 via cif-deposit CGI script. |
7024323.cif |
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Users of the data should acknowledge the original authors of the
structural data.