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Information card for entry 7034621
Preview
| Coordinates | 7034621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | PNPDNT/PNPazidonitrotriazolate |
|---|---|
| Chemical name | Mixed bis (triphenylphosphoranylidene)ammonium 3,5-dinitro-1,2,4-triazolate /bis (triphenylphosphoranylidene)ammonium 5-azido-3-nitro-1,2,4-triazolate |
| Formula | C38 H30 N6.51 O3.49 P2 |
| Calculated formula | C38 H30 N6.514 O3.486 P2 |
| Title of publication | Preparation and characterization of 3,5-dinitro-1H-1,2,4-triazole. |
| Authors of publication | Haiges, R.; Bélanger-Chabot, G; Kaplan, S. M.; Christe, K. O. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 16 |
| Pages of publication | 7586 - 7594 |
| a | 10.8448 ± 0.0006 Å |
| b | 11.9539 ± 0.0007 Å |
| c | 14.4364 ± 0.0008 Å |
| α | 67.135 ± 0.001° |
| β | 89.788 ± 0.001° |
| γ | 76.109 ± 0.001° |
| Cell volume | 1665.59 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0516 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180052 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/46. |
7034621.cif |
| 138628 | 2015-06-07 | cif/ Updating files of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 Original log message: Adding full bibliography for 7034616--7034621.cif. |
7034621.cif |
| 134436 | 2015-03-27 | cif/ Adding structures of 7034616, 7034617, 7034618, 7034619, 7034620, 7034621 via cif-deposit CGI script. |
7034621.cif |
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Users of the data should acknowledge the original authors of the
structural data.