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Information card for entry 2238971
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| Coordinates | 2238971.cif |
|---|---|
| Structure factors | 2238971.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Piperonylpiperazinium picrate |
|---|---|
| Chemical name | 4-(2<i>H</i>-1,3-Benzodioxol-5-ylmethyl)piperazin-1-ium 2,4,6-trinitrophenolate |
| Formula | C18 H19 N5 O9 |
| Calculated formula | C18 H19 N5 O9 |
| SMILES | [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O1c2ccc(CN3CC[NH2+]CC3)cc2OC1 |
| Title of publication | 1-Piperonylpiperazinium picrate |
| Authors of publication | Kavitha, Channappa N.; 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 | 2 |
| Pages of publication | o208 - o209 |
| a | 12.0864 ± 0.0002 Å |
| b | 6.96981 ± 0.00011 Å |
| c | 23.4898 ± 0.0004 Å |
| α | 90° |
| β | 96.5141 ± 0.0017° |
| γ | 90° |
| Cell volume | 1966 ± 0.06 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0481 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238971.cif 2238971.hkl |
| 181308 | 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 2/23/89. |
2238971.cif 2238971.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. |
2238971.cif 2238971.hkl |
| 104803 | 2014-03-11 | cif/ hkl/ Adding structures of 2238971 via cif-deposit CGI script. |
2238971.cif 2238971.hkl |
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Users of the data should acknowledge the original authors of the
structural data.