Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019435
Preview
| Coordinates | 2019435.cif |
|---|---|
| Structure factors | 2019435.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Nitro-1,3,5,2,4-trithiadiazepine |
|---|---|
| Formula | C2 H N3 O2 S3 |
| Calculated formula | C2 H N3 O2 S3 |
| SMILES | O=N(C1SN=S=NSC=1)=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 | 8.794 ± 0.009 Å |
| b | 11.696 ± 0.007 Å |
| c | 12.854 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1322.1 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0796 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1457 |
| Weighted residual factors for all reflections included in the refinement | 0.1578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
2019435.cif 2019435.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. |
2019435.cif 2019435.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. |
2019435.cif 2019435.hkl |
| 107922 | 2014-03-23 | cif/ hkl/ Adding structures of 2019435, 2019436, 2019437, 2019438 via cif-deposit CGI script. |
2019435.cif 2019435.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.