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Information card for entry 7024324
Preview
| Coordinates | 7024324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H25 N5 S |
|---|---|
| Calculated formula | C16 H25 N5 S |
| SMILES | S=C(C(n1c(cc(C)n1)C)n1c(cc(C)n1)C)NC(C)(C)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 | 8.6457 ± 0.0013 Å |
| b | 9.4203 ± 0.0014 Å |
| c | 11.1657 ± 0.0017 Å |
| α | 89.887 ± 0.003° |
| β | 83.512 ± 0.003° |
| γ | 75.696 ± 0.002° |
| Cell volume | 875.2 ± 0.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0763 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1591 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| 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. |
7024324.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. |
7024324.cif |
| 92402 | 2014-01-12 | cif/ Adding structures of 7024323, 7024324, 7024325 via cif-deposit CGI script. |
7024324.cif |
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Users of the data should acknowledge the original authors of the
structural data.