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Information card for entry 1546922
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| Coordinates | 1546922.cif |
|---|---|
| Structure factors | 1546922.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methylbenzylammonium chloride hemihydrate |
|---|---|
| Formula | C8 H13 Cl N O0.5 |
| Calculated formula | C8 H13 Cl N O0.5 |
| SMILES | [Cl-].O.[NH3+]Cc1ccc(C)cc1 |
| Title of publication | 4-Methylbenzylammonium chloride hemihydrate |
| Authors of publication | Aarthi, R.; Thiruvalluvar, A.; Ramachandra Raja, C. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | x171213 |
| a | 30.5325 ± 0.0014 Å |
| b | 4.8966 ± 0.0002 Å |
| c | 11.8973 ± 0.0005 Å |
| α | 90° |
| β | 99.067 ± 0.002° |
| γ | 90° |
| Cell volume | 1756.49 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215051 (current) | 2019-05-13 | cif/1 Fixing Z values and formulae |
1546922.cif 1546922.hkl |
| 200066 | 2017-09-01 | cif/ hkl/ Adding structures of 1546922 via cif-deposit CGI script. |
1546922.cif 1546922.hkl |
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Users of the data should acknowledge the original authors of the
structural data.