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Information card for entry 1542458
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| Coordinates | 1542458.cif |
|---|---|
| Structure factors | 1542458.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium tetraphenylborate |
|---|---|
| Formula | C34 H40 B N3 O2 |
| Calculated formula | C34 H40 B N3 O2 |
| SMILES | O=C(OCC)CN1C(=[N+](C)CC1)N(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | 2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium tetraphenylborate |
| Authors of publication | Tiritiris, Ioannis; Kantlehner, Willi |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | x160109 |
| a | 14.3033 ± 0.0006 Å |
| b | 10.3598 ± 0.0004 Å |
| c | 20.2825 ± 0.0009 Å |
| α | 90° |
| β | 105.468 ± 0.002° |
| γ | 90° |
| Cell volume | 2896.6 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1172 |
| Residual factor for significantly intense reflections | 0.0649 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1482 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542458.cif 1542458.hkl |
| 177505 | 2016-03-04 | cif/ Updating files of 1542458 Original log message: Adding full bibliography for 1542458.cif. |
1542458.cif 1542458.hkl |
| 176753 | 2016-02-19 | cif/1/54/ Fixing paper titles for structures from IUCrData journal. |
1542458.cif 1542458.hkl |
| 176514 | 2016-02-17 | cif/ hkl/ Adding structures of 1542458 via cif-deposit CGI script. |
1542458.cif 1542458.hkl |
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