Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239676
Preview
| Coordinates | 2239676.cif |
|---|---|
| Structure factors | 2239676.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>tert</i>-Butyl)(2-hydroxyethyl)ammonium chloride |
|---|---|
| Formula | C6 H16 Cl N O |
| Calculated formula | C6 H16 Cl N O |
| SMILES | [Cl-].OCC[NH2+]C(C)(C)C |
| Title of publication | (<i>tert</i>-Butyl)(2-hydroxyethyl)ammonium chloride |
| Authors of publication | Valerio-Cárdenas, Cintya; Hernández-Ortega, Simón; Morales-Morales, David |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o783 |
| a | 8.5204 ± 0.0003 Å |
| b | 7.8742 ± 0.0003 Å |
| c | 14.1844 ± 0.0005 Å |
| α | 90° |
| β | 105.804 ± 0.001° |
| γ | 90° |
| Cell volume | 915.68 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1235 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239676.cif 2239676.hkl |
| 181315 | 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 2/23/96. |
2239676.cif 2239676.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. |
2239676.cif 2239676.hkl |
| 118113 | 2014-06-26 | cif/ hkl/ Adding structures of 2239676 via cif-deposit CGI script. |
2239676.cif 2239676.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.