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Information card for entry 2237300
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| Coordinates | 2237300.cif |
|---|---|
| Structure factors | 2237300.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-(2,4-Dinitrophenyl)-2,4-dinitroaniline |
|---|---|
| Formula | C12 H7 N5 O8 |
| Calculated formula | C12 H7 N5 O8 |
| SMILES | O=N(=O)c1c(Nc2c(N(=O)=O)cc(N(=O)=O)cc2)ccc(N(=O)=O)c1 |
| Title of publication | A second monoclinic polymorph of <i>N</i>-(2,4-dinitrophenyl)-2,4-dinitroaniline |
| Authors of publication | Tokutome, Yui; Okuno, Tsunehisa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o152 |
| a | 12.827 ± 0.004 Å |
| b | 7.4997 ± 0.0018 Å |
| c | 15.486 ± 0.004 Å |
| α | 90° |
| β | 113.906 ± 0.004° |
| γ | 90° |
| Cell volume | 1361.9 ± 0.6 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 significantly intense reflections | 0.0379 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237300.cif 2237300.hkl |
| 181295 | 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 2/23/73. |
2237300.cif 2237300.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. |
2237300.cif 2237300.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. | 2237300.cif 2237300.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237300.cif 2237300.hkl |
| 75306 | 2013-03-09 | cif/ Adding structures of 2237300 via cif-deposit CGI script. |
2237300.cif |
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Users of the data should acknowledge the original authors of the
structural data.