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Information card for entry 2237207
Preview
| Coordinates | 2237207.cif |
|---|---|
| Structure factors | 2237207.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-{(<i>Z</i>)-1-(2,4-Dichlorophenyl)-1-[2-(4-methylphenoxy)ethoxy]prop- 1-en-2-yl}-1<i>H</i>-imidazol-3-ium nitrate |
|---|---|
| Formula | C21 H21 Cl2 N3 O5 |
| Calculated formula | C21 H21 Cl2 N3 O5 |
| SMILES | Clc1c(C(=C(n2c[nH+]cc2)\C)/OCCOc2ccc(cc2)C)ccc(Cl)c1.O=N(=O)[O-] |
| Title of publication | 1-{(<i>Z</i>)-1-(2,4-Dichlorophenyl)-1-[2-(4-methylphenoxy)ethoxy]prop-1-en-2-yl}-1<i>H</i>-imidazol-3-ium nitrate |
| Authors of publication | Guo, Song; Hu, Yong-hong; Luan, Yuan-yuan; Wang, Lu-lu; Yang, Wen-ge |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o27 |
| a | 9.53 ± 0.0019 Å |
| b | 9.924 ± 0.002 Å |
| c | 12.449 ± 0.003 Å |
| α | 69.05 ± 0.03° |
| β | 80.59 ± 0.03° |
| γ | 88.75 ± 0.03° |
| Cell volume | 1083.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0688 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.1583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2237207.cif 2237207.hkl |
| 181294 | 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 2/23/72. |
2237207.cif 2237207.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. |
2237207.cif 2237207.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237207.cif 2237207.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. | 2237207.cif 2237207.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237207.cif 2237207.hkl |
| 73430 | 2013-02-20 | cif/ Adding structures of 2237207 via cif-deposit CGI script. |
2237207.cif |
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Users of the data should acknowledge the original authors of the
structural data.