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Information card for entry 2240429
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| Coordinates | 2240429.cif |
|---|---|
| Structure factors | 2240429.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(3-Nitrophenyl)-1,3-dithiane |
|---|---|
| Formula | C10 H11 N O2 S2 |
| Calculated formula | C10 H11 N O2 S2 |
| SMILES | S1C(SCCC1)c1cc(N(=O)=O)ccc1 |
| Title of publication | Crystal structure of 2-(3-nitrophenyl)-1,3-dithiane |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Stefani, Hélio A.; Gozhina, Olga; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| Pages of publication | o181 - o182 |
| a | 10.8547 ± 0.0002 Å |
| b | 13.2655 ± 0.0003 Å |
| c | 8.0891 ± 0.0002 Å |
| α | 90° |
| β | 109.087 ± 0.001° |
| γ | 90° |
| Cell volume | 1100.74 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0349 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0887 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240429.cif 2240429.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240429.cif 2240429.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240429.cif 2240429.hkl |
| 131807 | 2015-02-13 | cif/ hkl/ Adding structures of 2240429 via cif-deposit CGI script. |
2240429.cif 2240429.hkl |
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Users of the data should acknowledge the original authors of the
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