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Information card for entry 2239507
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| Coordinates | 2239507.cif |
|---|---|
| Structure factors | 2239507.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Tribenzylammonium chloride |
|---|---|
| Chemical name | Tribenzylazanium chloride |
| Formula | C21 H22 Cl N |
| Calculated formula | C21 H22 Cl N |
| SMILES | [NH+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[Cl-] |
| Title of publication | Tribenzylammonium chloride |
| Authors of publication | Diallo, Waly; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o618 - o619 |
| a | 15.3833 ± 0.0008 Å |
| b | 15.3833 ± 0.0008 Å |
| c | 6.7051 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1374.15 ± 0.12 Å3 |
| Cell temperature | 115 K |
| Ambient diffraction temperature | 115 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0209 |
| Residual factor for significantly intense reflections | 0.0208 |
| Weighted residual factors for significantly intense reflections | 0.0514 |
| Weighted residual factors for all reflections included in the refinement | 0.0515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| 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. |
2239507.cif 2239507.hkl |
| 181895 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239507.cif 2239507.hkl |
| 181314 | 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 2/23/95. |
2239507.cif 2239507.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. |
2239507.cif 2239507.hkl |
| 112424 | 2014-05-01 | cif/ hkl/ Adding structures of 2239507 via cif-deposit CGI script. |
2239507.cif 2239507.hkl |
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