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Information card for entry 2019811
Preview
| Coordinates | 2019811.cif |
|---|---|
| Structure factors | 2019811.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-<i>tert</i>-Butyl-2-{2-[<i>N</i>-(3,3-dimethyl-2-oxobutyl)-<i>N</i>-isopropylcarbamoyl]phenyl}-1-isopropyl-1<i>H</i>-imidazol-3-ium perchlorate |
|---|---|
| Formula | C26 H40 Cl N3 O6 |
| Calculated formula | C26 H40 Cl N3 O6 |
| Title of publication | Crystal structure of 4-tert-butyl-2-{2-[N-(3,3-dimethyl-2-oxobutyl)-N-isopropylcarbamoyl]phenyl}-1-isopropyl-1H-imidazol-3-ium perchlorate |
| Authors of publication | Hordiyenko, Olga V.; Zubatyuk, Roman I. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 223 |
| a | 10.0605 ± 0.0003 Å |
| b | 12.7027 ± 0.0004 Å |
| c | 23.1455 ± 0.0006 Å |
| α | 90° |
| β | 94.107 ± 0.003° |
| γ | 90° |
| Cell volume | 2950.3 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0805 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.1788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019811.cif 2019811.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019811.cif 2019811.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019811.cif 2019811.hkl |
| 130196 | 2015-01-29 | cif/ hkl/ Adding structures of 2019811 via cif-deposit CGI script. |
2019811.cif 2019811.hkl |
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