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Information card for entry 2239123
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| Coordinates | 2239123.cif |
|---|---|
| Structure factors | 2239123.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Benzyltris[2-(dibenzylamino)ethyl]ammonium iodide |
|---|---|
| Formula | C55 H61 I N4 |
| Calculated formula | C55 H61 I N4 |
| SMILES | [I-].[N+](CCN(Cc1ccccc1)Cc1ccccc1)(CCN(Cc1ccccc1)Cc1ccccc1)(CCN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Benzyltris[2-(dibenzylamino)ethyl]ammonium iodide |
| Authors of publication | Bello, Mollie J.; Brady, Sarah E.; Zakharov, Lev N.; Tyler, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o5 |
| a | 11.1254 ± 0.001 Å |
| b | 14.3871 ± 0.0013 Å |
| c | 15.9525 ± 0.0015 Å |
| α | 94.491 ± 0.003° |
| β | 101.972 ± 0.003° |
| γ | 106.229 ± 0.003° |
| Cell volume | 2372.9 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.0201 |
| Weighted residual factors for significantly intense reflections | 0.0479 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239123.cif 2239123.hkl |
| 181891 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239123.cif 2239123.hkl |
| 181310 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/91. |
2239123.cif 2239123.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239123.cif 2239123.hkl |
| 105012 | 2014-03-11 | cif/ hkl/ Adding structures of 2239123 via cif-deposit CGI script. |
2239123.cif 2239123.hkl |
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Users of the data should acknowledge the original authors of the
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