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Information card for entry 2239995
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| Coordinates | 2239995.cif |
|---|---|
| Structure factors | 2239995.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Pyrimidin-2-yl)piperazin-1-ium nitrate |
|---|---|
| Formula | C8 H13 N5 O3 |
| Calculated formula | C8 H13 N5 O3 |
| SMILES | O=N(=O)[O-].n1c(nccc1)N1CC[NH2+]CC1 |
| Title of publication | Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and 4-(pyrimidin-2-yl)piperazin-1-ium nitrate |
| Authors of publication | Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 10 |
| Pages of publication | 203 - 206 |
| a | 10.5272 ± 0.0006 Å |
| b | 7.223 ± 0.0003 Å |
| c | 14.1575 ± 0.0007 Å |
| α | 90° |
| β | 107.341 ± 0.006° |
| γ | 90° |
| Cell volume | 1027.58 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.062 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.159 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181899 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/99. |
2239995.cif 2239995.hkl |
| 181318 | 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 2/23/99. |
2239995.cif 2239995.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. |
2239995.cif 2239995.hkl |
| 123956 | 2014-09-18 | cif/ hkl/ Adding structures of 2239994, 2239995 via cif-deposit CGI script. |
2239995.cif 2239995.hkl |
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Users of the data should acknowledge the original authors of the
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