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Information card for entry 2228695
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| Coordinates | 2228695.cif |
|---|---|
| Structure factors | 2228695.hkl |
| Original IUCr paper | HTML |
| Common name | 2-methylimidazolium picrate |
|---|---|
| Chemical name | 2-methyl-1H-imidazol-3-ium 2,4,6-trinitrophenolate |
| Formula | C10 H9 N5 O7 |
| Calculated formula | C10 H9 N5 O7 |
| SMILES | c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[nH]1c(C)[nH+]cc1 |
| Title of publication | 2-Methylimidazolium picrate |
| Authors of publication | Dutkiewicz, Grzegorz; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o235 |
| a | 7.0983 ± 0.0009 Å |
| b | 21.644 ± 0.002 Å |
| c | 8.1583 ± 0.0009 Å |
| α | 90° |
| β | 100.327 ± 0.012° |
| γ | 90° |
| Cell volume | 1233.1 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0963 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228695.cif 2228695.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228695.cif 2228695.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228695.cif 2228695.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. | 2228695.cif 2228695.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228695.cif 2228695.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228695.cif 2228695.hkl |
| 9827 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228695 via cif-deposit CGI script. |
2228695.cif |
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Users of the data should acknowledge the original authors of the
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