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Information card for entry 2204955
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| Coordinates | 2204955.cif |
|---|---|
| Structure factors | 2204955.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Chlorobenzoyl)methyl morpholine-4-carbodithionate |
|---|---|
| Formula | C13 H14 Cl N O2 S2 |
| Calculated formula | C13 H14 Cl N O2 S2 |
| SMILES | S(C(=S)N1CCOCC1)CC(=O)c1ccc(Cl)cc1 |
| Title of publication | (4-Chlorobenzoyl)methyl morpholine-4-carbodithionate |
| Authors of publication | Liang-Zhong Xu; Wei-Hua Li; Hai-Bin Song; Kai Li; Guan-ping Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 1 |
| Pages of publication | o130 - o131 |
| a | 18.092 ± 0.005 Å |
| b | 9.471 ± 0.002 Å |
| c | 8.464 ± 0.002 Å |
| α | 90° |
| β | 100.127 ± 0.008° |
| γ | 90° |
| Cell volume | 1427.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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