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Information card for entry 2239370
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| Coordinates | 2239370.cif |
|---|---|
| Structure factors | 2239370.hkl |
| Original IUCr paper | HTML |
| Common name | 1-3-aminopropyl imidazolium 3,5- dinitrosalicylate |
|---|---|
| Chemical name | 3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate |
| Formula | C13 H15 N5 O7 |
| Calculated formula | C13 H15 N5 O7 |
| SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)C(=O)O.n1cn(cc1)CCC[NH3+] |
| Title of publication | 3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate |
| Authors of publication | Yamuna, Thammarse S.; Kaur, Manpreet; Anderson, Brian J.; Jasinski, Jerry P.; Yathirajan, H.S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o318 - o319 |
| a | 7.0109 ± 0.0004 Å |
| b | 10.6617 ± 0.0008 Å |
| c | 10.7454 ± 0.0007 Å |
| α | 93.075 ± 0.006° |
| β | 95.863 ± 0.005° |
| γ | 104.944 ± 0.006° |
| Cell volume | 769.3 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1151 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239370.cif 2239370.hkl |
| 181312 | 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 2/23/93. |
2239370.cif 2239370.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. |
2239370.cif 2239370.hkl |
| 110653 | 2014-04-19 | cif/ hkl/ Adding structures of 2239370 via cif-deposit CGI script. |
2239370.cif 2239370.hkl |
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Users of the data should acknowledge the original authors of the
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