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Information card for entry 2235440
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| Coordinates | 2235440.cif |
|---|---|
| Structure factors | 2235440.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en- 2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate |
|---|---|
| Formula | C20 H19 Br F2 N4 O5 |
| Calculated formula | C20 H19 Br F2 N4 O5 |
| SMILES | Brc1ccc(OCCCOC(=C(n2nc[nH+]c2)\C)\c2ccc(F)cc2F)cc1.O=N(=O)[O-] |
| Title of publication | 1-{(<i>Z</i>)-1-[3-(4-Bromophenoxy)propoxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate |
| Authors of publication | Shen, Fei; Guo, Song; Luan, Yuan-yuan; Wang, Kai; Hu, Yong-hong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2010 |
| a | 8.303 ± 0.0017 Å |
| b | 8.426 ± 0.0017 Å |
| c | 16.17 ± 0.003 Å |
| α | 91.1 ± 0.03° |
| β | 95.8 ± 0.03° |
| γ | 102.3 ± 0.03° |
| Cell volume | 1098.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.123 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235440.cif 2235440.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. |
2235440.cif 2235440.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235440.cif 2235440.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. | 2235440.cif 2235440.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235440.cif 2235440.hkl |
| 63909 | 2012-08-10 | cif/ Adding structures of 2235440 via cif-deposit CGI script. |
2235440.cif |
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Users of the data should acknowledge the original authors of the
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