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Information card for entry 4509910
Preview
| Coordinates | 4509910.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H23 Br3 N4 O3 |
|---|---|
| Calculated formula | C20 H23 Br3 N4 O3 |
| SMILES | [Br-].[Br-].[Br-].c1(cc(nc(c2[nH+]cccc2)c1)c1[nH+]cccc1)c1cc[nH+]cc1.O.O.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 | 8.6394 ± 0.0011 Å |
| b | 25.895 ± 0.003 Å |
| c | 12.1559 ± 0.0011 Å |
| α | 90° |
| β | 124.25 ± 0.006° |
| γ | 90° |
| Cell volume | 2247.9 ± 0.5 Å3 |
| Number of distinct elements | 5 |
| 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 | 0.063 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4509910.cif |
| 104123 | 2014-03-10 | cif/ Adding structures of 4509910 via cif-deposit CGI script. |
4509910.cif |
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Users of the data should acknowledge the original authors of the
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