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Information card for entry 2234741
Preview
| Coordinates | 2234741.cif |
|---|---|
| Structure factors | 2234741.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 1,4-Bis[4-(methoxycarbonyl)benzyl]-1<i>H</i>-1,2,4-triazol-4-ium bromide |
|---|---|
| Formula | C20 H20 Br N3 O4 |
| Calculated formula | C20 H20 Br N3 O4 |
| SMILES | c1n(Cc2ccc(cc2)C(=O)OC)nc[n+]1Cc1ccc(cc1)C(=O)OC.[Br-] |
| Title of publication | 1,4-Bis[4-(methoxycarbonyl)benzyl]-1<i>H</i>-1,2,4-triazol-4-ium bromide |
| Authors of publication | Guo, Wen-Jiao; Huang, Hua-Rong; Du, Zhi-Yun; Fang, Yan-Xiong; Zhang, Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1553 |
| a | 33.688 ± 0.0015 Å |
| b | 4.7962 ± 0.0003 Å |
| c | 12.3337 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1992.81 ± 0.18 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.03 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2234741.cif 2234741.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234741.cif 2234741.hkl |
| 181269 | 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 2/23/47. |
2234741.cif 2234741.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. |
2234741.cif 2234741.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234741.cif 2234741.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. | 2234741.cif 2234741.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234741.cif 2234741.hkl |
| 60239 | 2012-06-14 | cif/ Adding structures of 2234741 via cif-deposit CGI script. |
2234741.cif |
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Users of the data should acknowledge the original authors of the
structural data.