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Information card for entry 4128732
Preview
| Coordinates | 4128732.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H60 Br2 Cl4 F4 N2 O2 |
|---|---|
| Calculated formula | C32 H60 Br2 Cl4 F4 N2 O2 |
| SMILES | C1(=O)C(=C(C(=O)C(=C1F)F)F)F.C([N+](CCC)(CCC)CCC)CC.[Br-].C(Cl)Cl.C(CC)[N+](CCC)(CCC)CCC.[Br-].C(Cl)Cl |
| Title of publication | Anion-π Complexes of Halides with p-Benzoquinones: Structures, Thermodynamics, and Criteria of Charge Transfer to Electron Transfer Transition. |
| Authors of publication | Kepler, Slade; Zeller, Matthias; Rosokha, Sergiy V. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 23 |
| Pages of publication | 9338 - 9348 |
| a | 8.6884 ± 0.0008 Å |
| b | 9.4552 ± 0.0008 Å |
| c | 14.6981 ± 0.0012 Å |
| α | 92.465 ± 0.003° |
| β | 104.135 ± 0.003° |
| γ | 112.842 ± 0.003° |
| Cell volume | 1066.17 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1064 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1531 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128732.cif |
| 221807 | 2019-11-03 | cif/ Adding structures of 4128732 via cif-deposit CGI script. |
4128732.cif |
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Users of the data should acknowledge the original authors of the
structural data.