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Information card for entry 2236787
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| Coordinates | 2236787.cif |
|---|---|
| Structure factors | 2236787.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2,5-diamino-3,4-dicyanothiophene |
|---|---|
| Chemical name | 2,5-Diaminothiophene-3,4-dicarbonitrile |
| Formula | C6 H4 N4 S |
| Calculated formula | C6 H4 N4 S |
| SMILES | N#Cc1c(N)sc(c1C#N)N |
| Title of publication | 2,5-Diaminothiophene-3,4-dicarbonitrile |
| Authors of publication | Ziegler, Christopher J.; Nemykin, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2693 |
| a | 3.9231 ± 0.0002 Å |
| b | 13.8213 ± 0.0012 Å |
| c | 12.6465 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 685.72 ± 0.09 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for all reflections | 0.1162 |
| Weighted residual factors for significantly intense reflections | 0.0845 |
| Weighted residual factors for all reflections included in the refinement | 0.1162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9931 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236787.cif 2236787.hkl |
| 181289 | 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 2/23/67. |
2236787.cif 2236787.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. |
2236787.cif 2236787.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236787.cif 2236787.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. | 2236787.cif 2236787.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236787.cif 2236787.hkl |
| 70396 | 2012-12-21 | cif/ Adding structures of 2236787 via cif-deposit CGI script. |
2236787.cif |
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Users of the data should acknowledge the original authors of the
structural data.