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Information card for entry 7033640
Preview
| Coordinates | 7033640.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Tetraphenylphosphonium 3,5-dinitro-1,2,4 triazolate |
|---|---|
| Formula | C26 H20 N5 O4 P |
| Calculated formula | C26 H20 N5 O4 P |
| SMILES | c1(N(=O)=O)nnc(N(=O)=O)[n-]1.c1(ccccc1)[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 | 11.2261 ± 0.0005 Å |
| b | 15.0086 ± 0.0007 Å |
| c | 13.8078 ± 0.0006 Å |
| α | 90° |
| β | 95.041 ± 0.001° |
| γ | 90° |
| Cell volume | 2317.45 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180042 (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 7/03/36. |
7033640.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. |
7033640.cif |
| 129668 | 2015-01-15 | cif/ Adding structures of 7033635, 7033636, 7033637, 7033638, 7033639, 7033640, 7033641, 7033642, 7033643 via cif-deposit CGI script. |
7033640.cif |
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Users of the data should acknowledge the original authors of the
structural data.