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Information card for entry 4338573
Preview
| Coordinates | 4338573.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 N4 O |
|---|---|
| Calculated formula | C19 H24 N4 O |
| SMILES | OC(C(n1nc(cc1C)C)n1nc(cc1C)C)c1ccc(cc1)C |
| Title of publication | On the Search for NNO-Donor Enantiopure Scorpionate Ligands and Their Coordination to Group 4 Metals |
| Authors of publication | Otero, Antonio; Fernández-Baeza, Juan; Tejeda, Juan; Lara-Sánchez, Agustín; Sánchez-Molina, Margarita; Franco, Sonia; López-Solera, Isabel; Rodríguez, Ana M; Sánchez-Barba, Luis F; Morante-Zarcero, Sonia; Garcés, Andrés |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Journal issue | 12 |
| Pages of publication | 5540 - 5554 |
| a | 7.3634 ± 0.001 Å |
| b | 11.0255 ± 0.0015 Å |
| c | 12.6364 ± 0.0017 Å |
| α | 65.704 ± 0.002° |
| β | 81.085 ± 0.002° |
| γ | 70.782 ± 0.002° |
| Cell volume | 882.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1017 |
| Residual factor for significantly intense reflections | 0.0602 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.1926 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338573.cif |
| 210024 | 2018-08-22 | cif/4/ Updating bibliography in entries 4302362-4302368, 4338572-4338578. Marking entries 4302362-4302368 as duplicates of entries 4338578, 4338572, 4338573, 4338574, 4338575, 4338576. |
4338573.cif |
| 179488 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/85. |
4338573.cif |
| 114757 | 2014-05-29 | cif/ Adding structures of 4338572, 4338573, 4338574, 4338575, 4338576, 4338577, 4338578 via cif-deposit CGI script. |
4338573.cif |
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Users of the data should acknowledge the original authors of the
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