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Information card for entry 7235700
Preview
| Coordinates | 7235700.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-2,2,2-trinitro-N-(2,2,2-trinitroethylidene)ethanamine |
|---|---|
| Formula | C4 H3 N7 O12 |
| Calculated formula | C4 H3 N7 O12 |
| Title of publication | Trinitroethyl – a functionality leading to energetic compounds with high nitro content |
| Authors of publication | Gao, Haixiang; Shreeve, Jean'ne M. |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 47 |
| Pages of publication | 24874 |
| a | 12.523 ± 0.002 Å |
| b | 11.363 ± 0.0019 Å |
| c | 16.558 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2356.2 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0527 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7235700.cif |
| 233236 | 2019-11-23 | cif/ Adding structures of 7235700 via cif-deposit CGI script. |
7235700.cif |
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Users of the data should acknowledge the original authors of the
structural data.