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Information card for entry 4083691
Preview
| Coordinates | 4083691.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H26 N4 |
|---|---|
| Calculated formula | C23 H26 N4 |
| SMILES | n1(nc(cc1C)C)C(n1nc(cc1C)C)C(C1=CCC=C1)c1ccccc1 |
| Title of publication | Expanding Heteroscorpionates. Facile Synthesis of New Hybrid Scorpionate/Cyclopentadienyl Ligands and Their Lithium and Group 4 Metal Compounds: A Combined Experimental and Density Functional Theory Study |
| Authors of publication | Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Barba, Luis F.; Sánchez-Molina, Margarita; Rodríguez, Ana M.; Bo, Carles; Urbano-Cuadrado, Manuel |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 17 |
| Pages of publication | 4310 |
| a | 8.9328 ± 0.0012 Å |
| b | 9.6301 ± 0.0013 Å |
| c | 12.1514 ± 0.0016 Å |
| α | 106.294 ± 0.003° |
| β | 96.654 ± 0.003° |
| γ | 94.664 ± 0.003° |
| Cell volume | 989.4 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1344 |
| Residual factor for significantly intense reflections | 0.0754 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.2199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4083691.cif |
| 178725 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/36. |
4083691.cif |
| 117726 | 2014-06-15 | cif/ Adding structures of 4083689, 4083690, 4083691, 4083692 via cif-deposit CGI script. |
4083691.cif |
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Users of the data should acknowledge the original authors of the
structural data.