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Information card for entry 7707136
Preview
| Coordinates | 7707136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H34 Br3 N3 O2 |
|---|---|
| Calculated formula | C36 H34 Br3 N3 O2 |
| SMILES | [Br-].[Br-].[Br-].O.[n+]1(cccc2ccccc12)Cc1cc(cc(c1)C[n+]1cccc2c1cccc2)C[n+]1cccc2c1cccc2.O |
| Title of publication | About the relevance of anion-π interactions in water. |
| Authors of publication | Pitarch-Jarque, Javier; Zaragozá, Ramón J; Ballesteros, Rafael; Abarca, Belen; Garcia-España, Enrique; Verdejo, Begoña; Ballesteros-Garrido, Rafael |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 20 |
| Pages of publication | 6834 - 6839 |
| a | 9.472 ± 0.0004 Å |
| b | 29.1025 ± 0.0013 Å |
| c | 11.8612 ± 0.0007 Å |
| α | 90° |
| β | 99.23 ± 0.005° |
| γ | 90° |
| Cell volume | 3227.3 ± 0.3 Å3 |
| Cell temperature | 120 ± 0.1 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7707136.cif |
| 266045 | 2021-06-05 | cif/ Updating files of 7707136, 7707137, 7707138 Original log message: Adding full bibliography for 7707136--7707138.cif. |
7707136.cif |
| 264264 | 2021-04-17 | cif/ Adding structures of 7707136, 7707137, 7707138 via cif-deposit CGI script. |
7707136.cif |
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Users of the data should acknowledge the original authors of the
structural data.