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Information card for entry 4085611
Preview
| Coordinates | 4085611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 O3 |
|---|---|
| Calculated formula | C19 H16 O3 |
| SMILES | O1C(=O)C(=C2c3ccccc3[C@@H](OCC)[C@H]12)c1ccccc1 |
| Title of publication | 1,4- to 1,5-Homologation of Alkene-Carbene and Alkyne-Carbene Complexes of Chromium and Tungsten: The Clue to Reactivity |
| Authors of publication | Rudler, Henri; Parlier, Andrée; del Pilar Peregrina, Maria; Vaissermann, Jacqueline |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 1 |
| Pages of publication | 1 - 3 |
| a | 8.271 ± 0.003 Å |
| b | 19.028 ± 0.006 Å |
| c | 9.753 ± 0.0012 Å |
| α | 90° |
| β | 102.38 ± 0.02° |
| γ | 90° |
| Cell volume | 1499.2 ± 0.8 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1372 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections | 0.1506 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1113 |
| 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. |
4085611.cif |
| 178745 | 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 4/08/56. |
4085611.cif |
| 133834 | 2015-03-12 | cif/ Adding structures of 4085610, 4085611 via cif-deposit CGI script. |
4085611.cif |
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Users of the data should acknowledge the original authors of the
structural data.