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Information card for entry 2240680
Preview
| Coordinates | 2240680.cif |
|---|---|
| Structure factors | 2240680.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2-Chloroethyl)[2-(methylsulfanyl)benzyl]ammonium chloride |
|---|---|
| Formula | C10 H15 Cl2 N S |
| Calculated formula | C10 H15 Cl2 N S |
| SMILES | S(c1c(cccc1)C[NH2+]CCCl)C.[Cl-] |
| Title of publication | Crystal structure of (2-chloroethyl)[2-(methylsulfanyl)benzyl]ammonium chloride |
| Authors of publication | Raghavendra Kumar, P.; Shailesh, Upereti; Palakshamurthy, B. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 621 - 623 |
| a | 6.5717 ± 0.001 Å |
| b | 11.8058 ± 0.0017 Å |
| c | 16.201 ± 0.002 Å |
| α | 90° |
| β | 97.374 ± 0.003° |
| γ | 90° |
| Cell volume | 1246.5 ± 0.3 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240680.cif 2240680.hkl |
| 136462 | 2015-05-13 | cif/ hkl/ Adding structures of 2240680 via cif-deposit CGI script. |
2240680.cif 2240680.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.