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Information card for entry 7242871
Preview
| Coordinates | 7242871.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H5 N5 O4 |
|---|---|
| Calculated formula | C4 H5 N5 O4 |
| Title of publication | 3-Methyl-1,2,3-triazolium-1N-dinitromethylylide and the strategy of zwitterionic dinitromethyl groups in energetic materials design |
| Authors of publication | Wozniak, Dominique R.; Zeller, Matthias; Byrd, Edward F. C.; Piercey, Davin G. |
| Journal of publication | RSC Advances |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 29 |
| Pages of publication | 17710 - 17714 |
| a | 7.7002 ± 0.0007 Å |
| b | 14.3978 ± 0.0016 Å |
| c | 12.7602 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1414.7 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c e |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1406 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 265240 (current) | 2021-05-15 | cif/ Adding structures of 7242871 via cif-deposit CGI script. |
7242871.cif |
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Users of the data should acknowledge the original authors of the
structural data.