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Information card for entry 8107640
Preview
| Coordinates | 8107640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | benzyltriethylammoniumchloride monohydrate |
|---|---|
| Formula | C13 H24 Cl N O |
| Calculated formula | C13 H24 Cl N O |
| SMILES | [Cl-].[N+](Cc1ccccc1)(CC)(CC)CC.O |
| Title of publication | Redetermination of the crystal structure of benzyltriethylammoniumchloride monohydrate at 200 K – localization of hydrogen atoms, C13H24ClNO |
| Authors of publication | Hosten, Eric C.; Betz, Richard |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2015 |
| Journal volume | 230 |
| Journal issue | 1 |
| Pages of publication | 21 - 22 |
| a | 8.1836 ± 0.0002 Å |
| b | 8.4974 ± 0.0002 Å |
| c | 10.8493 ± 0.0003 Å |
| α | 82.291 ± 0.001° |
| β | 79.191 ± 0.001° |
| γ | 69.961 ± 0.001° |
| Cell volume | 694.2 ± 0.03 Å3 |
| Ambient diffraction temperature | 200 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 significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| 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 |
|---|---|---|---|
| 287490 (current) | 2023-11-09 | cif/ Adding structures of 8107640 via cif-deposit CGI script. |
8107640.cif |
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Users of the data should acknowledge the original authors of the
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