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Information card for entry 2229754
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| Coordinates | 2229754.cif |
|---|---|
| Structure factors | 2229754.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | N-picryl(phenylazo)aniline |
|---|---|
| Chemical name | 2,4,6-Trinitro-<i>N</i>-[4-(phenyldiazenyl)phenyl]aniline |
| Formula | C18 H12 N6 O6 |
| Calculated formula | C18 H12 N6 O6 |
| SMILES | O=N(=O)c1c(Nc2ccc(N=Nc3ccccc3)cc2)c(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | 2,4,6-Trinitro-<i>N</i>-[4-(phenyldiazenyl)phenyl]aniline |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o948 |
| a | 7.4255 ± 0.0004 Å |
| b | 7.6613 ± 0.0004 Å |
| c | 16.151 ± 0.0009 Å |
| α | 90° |
| β | 98.16 ± 0.005° |
| γ | 90° |
| Cell volume | 909.51 ± 0.09 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0516 |
| Weighted residual factors for all reflections included in the refinement | 0.0576 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.861 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229754.cif 2229754.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229754.cif 2229754.hkl |
| 181218 | 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 2/22/97. |
2229754.cif 2229754.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. |
2229754.cif 2229754.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229754.cif 2229754.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. | 2229754.cif 2229754.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229754.cif 2229754.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229754.cif 2229754.hkl |
| 19225 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229754 via cif-deposit CGI script. |
2229754.cif |
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Users of the data should acknowledge the original authors of the
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