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Information card for entry 2232020
Preview
| Coordinates | 2232020.cif |
|---|---|
| Structure factors | 2232020.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[(<i>Z</i>)-8-(4-Chlorophenoxy)-3-(2,4-difluorophenyl)-4-oxaocta- 2-en-2-yl]-1<i>H</i>-1,2,4-triazol-4-ium nitrate |
|---|---|
| Formula | C21 H21 Cl F2 N4 O5 |
| Calculated formula | C21 H21 Cl F2 N4 O5 |
| SMILES | Clc1ccc(OCCCCO/C(=C(\n2nc[nH+]c2)C)c2ccc(F)cc2F)cc1.N(=O)(=O)[O-] |
| Title of publication | 1-[(<i>Z</i>)-8-(4-Chlorophenoxy)-3-(2,4-difluorophenyl)-4-oxaocta-2-en-2-yl]-1<i>H</i>-1,2,4-triazol-4-ium nitrate |
| Authors of publication | Chen, Jian-long; Wang, Kai; Shen, Yan; Ren, Li-li; Chen, Guo-guang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2800 |
| a | 7.958 ± 0.0016 Å |
| b | 31.635 ± 0.006 Å |
| c | 9.185 ± 0.0018 Å |
| α | 90° |
| β | 97.29 ± 0.03° |
| γ | 90° |
| Cell volume | 2293.6 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1528 |
| Residual factor for significantly intense reflections | 0.0662 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1403 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (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 2/23/20. |
2232020.cif 2232020.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. |
2232020.cif 2232020.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232020.cif 2232020.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. | 2232020.cif 2232020.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232020.cif 2232020.hkl |
| 29309 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232020 via cif-deposit CGI script. |
2232020.cif |
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Users of the data should acknowledge the original authors of the
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