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Information card for entry 3500108
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| Coordinates | 3500108.cif |
|---|---|
| Structure factors | 3500108.hkl |
| Common name | tetrabutylammonium chloride monohydrate |
|---|---|
| Chemical name | 1-Butanaminium, N,N,N-tributyl-, chloride, hydrate (1:1) |
| Formula | C16 H38 Cl N O |
| Calculated formula | C16 H38 Cl N O |
| SMILES | [Cl-].O.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Authors of publication | Thierry Maris |
| Journal of publication | Personal communication to COD |
| Year of publication | 2020 |
| a | 16.2478 ± 0.0008 Å |
| b | 14.3171 ± 0.0007 Å |
| c | 17.4705 ± 0.0009 Å |
| α | 90° |
| β | 111.904 ± 0.002° |
| γ | 90° |
| Cell volume | 3770.6 ± 0.3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251909 (current) | 2020-05-08 | cif/ hkl/ Adding structures of 3500108 via cif-deposit CGI script. |
3500108.cif 3500108.hkl |
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