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Information card for entry 2019436
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| Coordinates | 2019436.cif |
|---|---|
| Structure factors | 2019436.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6,7-Dinitro-1,3,5,2,4-trithiadiazepine |
|---|---|
| Formula | C2 N4 O4 S3 |
| Calculated formula | C2 N4 O4 S3 |
| SMILES | O=N(C1SN=S=NSC=1N(=O)=O)=O |
| Title of publication | Three trithiadiazepines and a trithiatriazepine |
| Authors of publication | Jones, Ray |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 60 - 66 |
| a | 11.182 ± 0.002 Å |
| b | 8.436 ± 0.002 Å |
| c | 8.609 ± 0.002 Å |
| α | 90° |
| β | 91.36 ± 0.02° |
| γ | 90° |
| Cell volume | 811.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0265 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.0658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019436.cif 2019436.hkl |
| 180862 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/94. |
2019436.cif 2019436.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019436.cif 2019436.hkl |
| 107922 | 2014-03-23 | cif/ hkl/ Adding structures of 2019435, 2019436, 2019437, 2019438 via cif-deposit CGI script. |
2019436.cif 2019436.hkl |
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Users of the data should acknowledge the original authors of the
structural data.