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Information card for entry 4509909
Preview
| Coordinates | 4509909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 Br5 N4 O |
|---|---|
| Calculated formula | C20 H19 Br5 N4 O |
| SMILES | [Br-].[Br-].Br[Br-]Br.[nH+]1ccccc1c1nc(cc(c1)c1cc[nH+]cc1)c1cccc[nH+]1.O |
| Title of publication | pH Dependent Formation of Unprecedented Water–Bromide Cluster in the Bromide Salts of PTP Assisted by Anion−π Interactions: Synthesis, Structure, and DFT Study |
| Authors of publication | Manna, Prankrishna; Seth, Saikat Kumar; Bauzá, Antonio; Mitra, Monojit; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 747 |
| a | 7.791 ± 0.002 Å |
| b | 9.064 ± 0.002 Å |
| c | 16.531 ± 0.005 Å |
| α | 86.551 ± 0.007° |
| β | 85.974 ± 0.007° |
| γ | 78.416 ± 0.008° |
| Cell volume | 1139.5 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0751 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1354 |
| Weighted residual factors for all reflections included in the refinement | 0.1459 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509909.cif |
| 179635 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/99. |
4509909.cif |
| 104122 | 2014-03-10 | cif/ Adding structures of 4509909 via cif-deposit CGI script. |
4509909.cif |
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Users of the data should acknowledge the original authors of the
structural data.