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Information card for entry 2019655
Preview
| Coordinates | 2019655.cif |
|---|---|
| Structure factors | 2019655.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-amino-1,3,4-thiadiazolium hydrogen oxalate |
|---|---|
| Formula | C4 H5 N3 O4 S |
| Calculated formula | C4 H5 N3 O4 S |
| SMILES | c1n[nH+]c(N)s1.C(=O)(C(=O)O)[O-] |
| Title of publication | Comparison of the hydrogen-bond patterns in 2-amino-1,3,4-thiadiazolium hydrogen oxalate, 2-amino-1,3,4-thiadiazole‒succinic acid (1/2), 2-amino-1,3,4-thiadiazole‒glutaric acid (1/1) and 2-amino-1,3,4-thiadiazole‒adipic acid (1/1) |
| Authors of publication | Matulková, Irena; Císařová, Ivana; Němec, Ivan; Fábry, Jan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 927 - 933 |
| a | 3.6848 ± 0.0001 Å |
| b | 10.0617 ± 0.0002 Å |
| c | 18.9595 ± 0.0004 Å |
| α | 90° |
| β | 94.982 ± 0.001° |
| γ | 90° |
| Cell volume | 700.27 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0257 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181866 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/96. |
2019655.cif 2019655.hkl |
| 180864 | 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 2/01/96. |
2019655.cif 2019655.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2019655.cif 2019655.hkl |
| 126183 | 2014-11-03 | cif/ Updating files of 2019655, 2019656, 2019657, 2019658 Original log message: Adding full bibliography for 2019655--2019658.cif. |
2019655.cif 2019655.hkl |
| 122799 | 2014-09-06 | cif/ hkl/ Adding structures of 2019655, 2019656, 2019657, 2019658 via cif-deposit CGI script. |
2019655.cif 2019655.hkl |
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Users of the data should acknowledge the original authors of the
structural data.