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Information card for entry 2240036
Preview
| Coordinates | 2240036.cif |
|---|---|
| Structure factors | 2240036.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2-Amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 3,5-dinitrosalicylate |
|---|---|
| Chemical name | 2-Amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 2-carboxy-4,6-dinitrophenolate |
| Formula | C15 H10 Br N5 O7 S |
| Calculated formula | C15 H10 Br N5 O7 S |
| SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.Brc1ccc(c2sc([nH+]n2)N)cc1 |
| Title of publication | Crystal structures of the co-crystalline adduct 5-(4-bromophenyl)-1,3,4-thiadiazol-2-amine–4-nitrobenzoic acid (1/1) and the salt 2-amino-5-(4-bromophenyl)-1,3,4-thiadiazol-3-ium 2-carboxy-4,6-dinitrophenolate |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 294 - 297 |
| a | 5.8017 ± 0.0003 Å |
| b | 10.1903 ± 0.0005 Å |
| c | 15.1592 ± 0.0009 Å |
| α | 88.884 ± 0.004° |
| β | 82.438 ± 0.005° |
| γ | 85.47 ± 0.004° |
| Cell volume | 885.62 ± 0.08 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0852 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1196 |
| Weighted residual factors for all reflections included in the refinement | 0.134 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240036.cif 2240036.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240036.cif 2240036.hkl |
| 181320 | 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 2/24/00. |
2240036.cif 2240036.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. |
2240036.cif 2240036.hkl |
| 124562 | 2014-10-05 | cif/ hkl/ Adding structures of 2240035, 2240036 via cif-deposit CGI script. |
2240036.cif 2240036.hkl |
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Users of the data should acknowledge the original authors of the
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