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Information card for entry 2238995
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| Coordinates | 2238995.cif |
|---|---|
| Structure factors | 2238995.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[2-(Dimethylazaniumyl)ethyl]-1<i>H</i>-1,2,3,4-tetrazole-5-thiolate |
|---|---|
| Formula | C5 H11 N5 S |
| Calculated formula | C5 H11 N5 S |
| SMILES | [S-]c1n(nnn1)CC[NH+](C)C |
| Title of publication | 1-[2-(Dimethylazaniumyl)ethyl]-1<i>H</i>-1,2,3,4-tetrazole-5-thiolate |
| Authors of publication | Tagore, Sadasivam Sharmila; Krishna, Sivaraman; Gomathi, Sundaramoorthy; Sethuraman, Velusamy |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o224 |
| a | 7.1021 ± 0.0001 Å |
| b | 11.2476 ± 0.0002 Å |
| c | 10.7045 ± 0.0002 Å |
| α | 90° |
| β | 102.479 ± 0.001° |
| γ | 90° |
| Cell volume | 834.89 ± 0.02 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.0465 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238995.cif 2238995.hkl |
| 181308 | 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 2/23/89. |
2238995.cif 2238995.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. |
2238995.cif 2238995.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238995.cif 2238995.hkl |
| 104827 | 2014-03-11 | cif/ hkl/ Adding structures of 2238995 via cif-deposit CGI script. |
2238995.cif 2238995.hkl |
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Users of the data should acknowledge the original authors of the
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