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Information card for entry 7052432
Preview
| Coordinates | 7052432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C6 H6 N4 O4 |
|---|---|
| Calculated formula | C6 H6 N4 O4 |
| SMILES | c1c(N(=O)=O)c(N(=O)=O)cc(c1N)N |
| Title of publication | Tuning the synthesis of a dinitroaromatic towards a new trinitroaromatic stabilized energetic material |
| Authors of publication | Siri, Olivier; Braunstein, Pierre |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2005 |
| Journal volume | 29 |
| Journal issue | 1 |
| Pages of publication | 75 |
| a | 8.778 ± 0.001 Å |
| b | 5.62 ± 0.001 Å |
| c | 15.635 ± 0.002 Å |
| α | 90° |
| β | 98.504 ± 0.005° |
| γ | 90° |
| Cell volume | 762.83 ± 0.19 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0733 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1124 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052432.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7052432.cif |
| 180078 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24. |
7052432.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052432.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052432.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052432.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.