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Information card for entry 7033637
Preview
| Coordinates | 7033637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | PPNDNT |
|---|---|
| Formula | C38 H30 N6 O4 P2 |
| Calculated formula | C38 H30 N6 O4 P2 |
| SMILES | c1(n[n-]c(n1)N(=O)=O)N(=O)=O.c1(ccccc1)P(c1ccccc1)(c1ccccc1)=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis and structural characterization of 3,5-dinitro-1,2,4-triazolates. |
| 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 | 7 |
| Pages of publication | 2978 - 2988 |
| a | 10.9099 ± 0.0007 Å |
| b | 11.9031 ± 0.0008 Å |
| c | 14.4603 ± 0.001 Å |
| α | 112.613 ± 0.0008° |
| β | 90.061 ± 0.0009° |
| γ | 103.578 ± 0.0009° |
| Cell volume | 1676.28 ± 0.19 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 | 0.0635 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.115 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7033637.cif |
| 180042 | 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 7/03/36. |
7033637.cif |
| 133284 | 2015-03-06 | cif/ Updating files of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 Original log message: Adding full bibliography for 7033635--7033643.cif. |
7033637.cif |
| 129668 | 2015-01-15 | cif/ Adding structures of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 via cif-deposit CGI script. |
7033637.cif |
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Users of the data should acknowledge the original authors of the
structural data.