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Information card for entry 2235064
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| Coordinates | 2235064.cif |
|---|---|
| Structure factors | 2235064.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl[(<i>E</i>)-(2-nitromethylidene-1,3-dithiolan-4-yl)methyl]amine |
|---|---|
| Formula | C7 H12 N2 O2 S2 |
| Calculated formula | C7 H12 N2 O2 S2 |
| SMILES | S1/C(=C/N(=O)=O)SC[C@@H]1CN(C)C |
| Title of publication | Dimethyl[(<i>E</i>)-(2-nitromethylidene-1,3-dithiolan-4-yl)methyl]amine |
| Authors of publication | Yang, Shuang-Hua; Zhai, Zhi-Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1749 |
| a | 5.927 ± 0.004 Å |
| b | 11.241 ± 0.008 Å |
| c | 14.9 ± 0.01 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 992.7 ± 1.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.0865 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181272 (current) | 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 2/23/50. |
2235064.cif 2235064.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. |
2235064.cif 2235064.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235064.cif 2235064.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235064.cif 2235064.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235064.cif 2235064.hkl |
| 61712 | 2012-07-05 | cif/ Adding structures of 2235064 via cif-deposit CGI script. |
2235064.cif |
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Users of the data should acknowledge the original authors of the
structural data.