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Information card for entry 2231997
Preview
| Coordinates | 2231997.cif |
|---|---|
| Structure factors | 2231997.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-{(1<i>Z</i>)-1-[6-(4-Chlorophenoxy)hexyloxy]-1-(2,4-difluorophenyl)prop- 1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate |
|---|---|
| Formula | C23 H25 Cl F2 N4 O5 |
| Calculated formula | C23 H25 Cl F2 N4 O5 |
| SMILES | Clc1ccc(OCCCCCCOC(=C(n2nc[nH+]c2)\C)\c2ccc(F)cc2F)cc1.N(=O)(=O)[O-] |
| Title of publication | 1-{(1<i>Z</i>)-1-[6-(4-Chlorophenoxy)hexyloxy]-1-(2,4-difluorophenyl)prop-1-en-2-yl}-1<i>H</i>-1,2,4-triazol-4-ium nitrate |
| Authors of publication | Wan, Wen-qian; Wang, Kai; Hu, Yong-hong; Shen, Fei; Yang, Wen-ge |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2617 |
| a | 35.538 ± 0.007 Å |
| b | 8.555 ± 0.0017 Å |
| c | 17.072 ± 0.003 Å |
| α | 90° |
| β | 105.21 ± 0.03° |
| γ | 90° |
| Cell volume | 5008.5 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.163 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1384 |
| Weighted residual factors for all reflections included in the refinement | 0.1764 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181241 (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 2/23/19. |
2231997.cif 2231997.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. |
2231997.cif 2231997.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231997.cif 2231997.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. | 2231997.cif 2231997.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231997.cif 2231997.hkl |
| 29286 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231997 via cif-deposit CGI script. |
2231997.cif |
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