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Information card for entry 2105312
Preview
| Coordinates | 2105312.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (thenoyltrifluoroacetonato)(η^4^-cyclo-octa-1,5-dienyl)palladium(II) tetrafluoroborate |
|---|---|
| Formula | C16 H16 B F7 O2 Pd S |
| Calculated formula | C16 H16 B F7 O2 Pd S |
| SMILES | [CH]12=[CH]3CC[CH]4=[CH](CC1)[Pd]1234[O]=C(C=C(c2cccs2)O1)C(F)(F)F.[B](F)(F)(F)[F-] |
| Title of publication | Electronic influence of β-diketonato-type ligands on the coordination of 1,5-cyclooctadiene to palladium(II) as defined by `Venus fly trap' geometric parameters |
| Authors of publication | Hill, Tania N.; Roodt, Andreas; Steyl, Gideon |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 36 - 42 |
| a | 10.0528 ± 0.0003 Å |
| b | 16.6333 ± 0.0006 Å |
| c | 13.16 ± 0.0003 Å |
| α | 90° |
| β | 125.684 ± 0.002° |
| γ | 90° |
| Cell volume | 1787.35 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0324 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2105312.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2105312.cif |
| 75301 | 2013-03-09 | cif/ Adding structures of 2105309, 2105310, 2105311, 2105312, 2105313 via cif-deposit CGI script. |
2105312.cif |
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Users of the data should acknowledge the original authors of the
structural data.