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Information card for entry 4070808
Preview
| Coordinates | 4070808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H30 N4 |
|---|---|
| Calculated formula | C21 H30 N4 |
| SMILES | C(C)(C)(C)C(C(n1c(cc(C)n1)C)n1c(C)cc(C)n1)C1=CCC=C1 |
| Title of publication | Scandium and Yttrium Complexes Supported by NNCp Heteroscorpionate Ligands: Synthesis, Structure, and Polymerization of ϵ-Caprolactone |
| Authors of publication | Otero, Antonio; Fernández-Baeza, Juan; Antiñolo, Antonio; Lara-Sánchez, Agustín; Martínez-Caballero, Emilia; Tejeda, Juan; Sánchez-Barba, Luis F.; Alonso-Moreno, Carlos; López-Solera, Isabel |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 5 |
| Pages of publication | 976 |
| a | 8.817 ± 0.005 Å |
| b | 10.72 ± 0.005 Å |
| c | 10.796 ± 0.005 Å |
| α | 90.095 ± 0.009° |
| β | 103.026 ± 0.009° |
| γ | 99.885 ± 0.008° |
| Cell volume | 978.5 ± 0.9 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1564 |
| Weighted residual factors for all reflections included in the refinement | 0.1802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4070808.cif |
| 178597 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/08. |
4070808.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070808.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070808.cif |
| 42719 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070808, 4070809 via cif-deposit CGI script. |
4070808.cif |
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