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Information card for entry 2235961
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| Coordinates | 2235961.cif |
|---|---|
| Structure factors | 2235961.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,4-Bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene dihydrate |
|---|---|
| Formula | C10 H12 N6 O2 |
| Calculated formula | C10 H12 N6 O2 |
| SMILES | n1ncn(c1)c1ccc(cc1)n1cnnc1.O.O |
| Title of publication | 1,4-Bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene dihydrate |
| Authors of publication | Wang, Xiu-Guang; Li, Jian-Hui; Ding, Bin; Du, Gui-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2394 |
| a | 3.709 ± 0.0007 Å |
| b | 15.68 ± 0.003 Å |
| c | 9.6054 ± 0.0018 Å |
| α | 90° |
| β | 99.748 ± 0.003° |
| γ | 90° |
| Cell volume | 550.56 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1252 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (current) | 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 2/23/59. |
2235961.cif 2235961.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. |
2235961.cif 2235961.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235961.cif 2235961.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. | 2235961.cif 2235961.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235961.cif 2235961.hkl |
| 66046 | 2012-09-06 | cif/ Adding structures of 2235961 via cif-deposit CGI script. |
2235961.cif |
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Users of the data should acknowledge the original authors of the
structural data.