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Information card for entry 4074655
Preview
| Coordinates | 4074655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C112 H91 Au3 B3 Cl30 F12 O3 P3 Pt3 |
|---|---|
| Calculated formula | C112 H91 Au3 B3 Cl30 F12 O3 P3 Pt3 |
| SMILES | [Pt]1234([O]([Pt]567([O]([Au][P](c8ccccc8)(c8ccccc8)c8ccccc8)[Pt]89%10([O]1[Au][P](c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]9c9ccccc9[CH]8=[CH]%10c8ccccc18)[CH]1=[CH]5c5ccccc5[CH]6=[CH]7c5c1cccc5)[Au][P](c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2c2ccccc2[CH]3=[CH]4c2c1cccc2.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Platinum(II) and Palladium(II) Dibenzo[a,e]cyclooctatetraene (DBCOT) Oxo and Halide Complexes: Comparison to 1,5-COD Analogues |
| Authors of publication | Singh, Anupam; Sharp, Paul R. |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 3 |
| Pages of publication | 678 |
| a | 14.5038 ± 0.0009 Å |
| b | 36.472 ± 0.002 Å |
| c | 26.1887 ± 0.0016 Å |
| α | 90° |
| β | 97.832 ± 0.001° |
| γ | 90° |
| Cell volume | 13724.1 ± 1.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.1862 |
| Residual factor for significantly intense reflections | 0.0827 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.2246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| 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. |
4074655.cif |
| 178635 | 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 4/07/46. |
4074655.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4074655.cif |
| 48633 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074652, 4074653, 4074654, 4074655 via cif-deposit CGI script. |
4074655.cif |
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Users of the data should acknowledge the original authors of the
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