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Information card for entry 2235791
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| Coordinates | 2235791.cif |
|---|---|
| Structure factors | 2235791.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Benzyl-2-dimethylamino-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium bromide |
|---|---|
| Formula | C14 H22 Br N3 |
| Calculated formula | C14 H22 Br N3 |
| SMILES | [Br-].[N+]1(=C(N(C)C)N(C)CCC1)Cc1ccccc1 |
| Title of publication | 1-Benzyl-2-dimethylamino-3-methyl-3,4,5,6-tetrahydropyrimidin-1-ium bromide |
| Authors of publication | Tiritiris, Ioannis; Kantlehner, Willi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2308 |
| a | 10.7814 ± 0.0007 Å |
| b | 11.8538 ± 0.0008 Å |
| c | 11.4782 ± 0.0008 Å |
| α | 90° |
| β | 93.332 ± 0.008° |
| γ | 90° |
| Cell volume | 1464.44 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.088 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.806 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235791.cif 2235791.hkl |
| 181279 | 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 2/23/57. |
2235791.cif 2235791.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. |
2235791.cif 2235791.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235791.cif 2235791.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. | 2235791.cif 2235791.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235791.cif 2235791.hkl |
| 65818 | 2012-09-06 | cif/ Adding structures of 2235791 via cif-deposit CGI script. |
2235791.cif |
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Users of the data should acknowledge the original authors of the
structural data.