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Information card for entry 2311425
Preview
| Coordinates | 2311425.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>,<i>N</i>-Dimethyl-[2-(2,2-diphenyl)-2-prop-2-ynyloxy\ acetoxy]ethylammonium 2,4,6-trinitrophenolate |
|---|---|
| Formula | C27 H26 N4 O10 |
| Calculated formula | C27 H26 N4 O10 |
| Title of publication | Crystal structures of <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yloxy)acet-oxy)ethyl-amine and <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yl–oxy)acet-oxy)ethyl-ammonium 2,4,6-tri-nitro-phenolate. |
| Authors of publication | Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Kumar, S. Madan; Byrappa, Kullaiah; Glidewell, Christopher |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 1488 - 1492 |
| a | 7.5208 ± 0.0003 Å |
| b | 8.3919 ± 0.0003 Å |
| c | 22.2282 ± 0.0007 Å |
| α | 85.099 ± 0.003° |
| β | 84.294 ± 0.003° |
| γ | 75.117 ± 0.003° |
| Cell volume | 1346.5 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311425.cif |
| 245874 | 2019-12-25 | cif/ Adding structures of 2311424, 2311425 via cif-deposit CGI script. |
2311425.cif |
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Users of the data should acknowledge the original authors of the
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