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Information card for entry 2237516
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| Coordinates | 2237516.cif |
|---|---|
| Structure factors | 2237516.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Nitro-1,3-dinitrooxypropane |
|---|---|
| Formula | C3 H5 N3 O8 |
| Calculated formula | C3 H5 N3 O8 |
| SMILES | C(CON(=O)=O)(N(=O)=O)CON(=O)=O |
| Title of publication | 2-Nitro-1,3-dinitrooxypropane |
| Authors of publication | Breiner, Megan M.; Chavez, David E.; Parrish, Damon A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o384 |
| a | 14.046 ± 0.005 Å |
| b | 9.607 ± 0.005 Å |
| c | 5.903 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 796.6 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 36 |
| Hermann-Mauguin space group symbol | C m c 21 |
| Hall space group symbol | C 2c -2 |
| Residual factor for all reflections | 0.0676 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (current) | 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 2/23/75. |
2237516.cif 2237516.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. |
2237516.cif 2237516.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237516.cif 2237516.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237516.cif 2237516.hkl |
| 78809 | 2013-04-02 | cif/ Adding structures of 2237516 via cif-deposit CGI script. |
2237516.cif |
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Users of the data should acknowledge the original authors of the
structural data.