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Information card for entry 2241269
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| Coordinates | 2241269.cif |
|---|---|
| Structure factors | 2241269.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
|---|---|
| Formula | C34 H40 B N3 O2 |
| Calculated formula | C34 H40 B N3 O2 |
| SMILES | [N+](=C1N(C)CCCN1C(=O)OCC)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structure of 2-dimethylamino-1-ethoxycarbonyl-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium tetraphenylborate |
| Authors of publication | Tiritiris, Ioannis; Kantlehner, Willi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o894 - o895 |
| a | 18.571 ± 0.0005 Å |
| b | 19.2164 ± 0.0007 Å |
| c | 18.6107 ± 0.0005 Å |
| α | 90° |
| β | 119.28 ± 0.002° |
| γ | 90° |
| Cell volume | 5793 ± 0.3 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 | 0.1035 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241269.cif 2241269.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241269.cif 2241269.hkl |
| 169992 | 2015-11-04 | cif/ hkl/ Adding structures of 2241269 via cif-deposit CGI script. |
2241269.cif 2241269.hkl |
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Users of the data should acknowledge the original authors of the
structural data.