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Information card for entry 2020393
Preview
| Coordinates | 2020393.cif |
|---|---|
| Structure factors | 2020393.hkl |
| Original IUCr paper | HTML |
| Common name | Morpholinium 3,5-dinitrobenzoate |
|---|---|
| Chemical name | Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 3,5-dinitrobenzoate |
| Formula | C11 H13 N3 O7 |
| Calculated formula | C11 H13 N3 O7 |
| SMILES | O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1.O1CC[NH2+]CC1 |
| Title of publication | Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues |
| Authors of publication | Smith, Graham; Lynch, Daniel E. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 105 - 111 |
| a | 21.208 ± 0.002 Å |
| b | 5.6443 ± 0.0004 Å |
| c | 23.9753 ± 0.0019 Å |
| α | 90° |
| β | 116.326 ± 0.012° |
| γ | 90° |
| Cell volume | 2572.3 ± 0.5 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0981 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.0971 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020393.cif 2020393.hkl |
| 177470 | 2016-03-04 | cif/ Updating files of 2020391, 2020392, 2020393, 2020394 Original log message: Adding full bibliography for 2020391--2020394.cif. |
2020393.cif 2020393.hkl |
| 174510 | 2016-01-16 | cif/ hkl/ Adding structures of 2020391, 2020392, 2020393, 2020394 via cif-deposit CGI script. |
2020393.cif 2020393.hkl |
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Users of the data should acknowledge the original authors of the
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