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Information card for entry 7237126
Preview
| Coordinates | 7237126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1,3-di-1,tetrazolyl-propane monohydrate |
|---|---|
| Chemical name | 1,3-di-1,tetrazolyl-propane monohydrate |
| Formula | C5 H10 N8 O |
| Calculated formula | C5 H10 N8 O |
| Title of publication | Highly functional energetic complexes: stability tuning through coordination diversity of isomeric propyl-linked ditetrazoles |
| Authors of publication | Szimhardt, Norbert; Wurzenberger, Maximilian H. H.; Klapötke, Thomas M.; Lechner, Jasmin T.; Reichherzer, Hannes; Unger, Cornelia C.; Stierstorfer, Jörg |
| Journal of publication | Journal of Materials Chemistry A |
| Year of publication | 2018 |
| Journal volume | 6 |
| Journal issue | 15 |
| Pages of publication | 6565 |
| a | 10.2283 ± 0.001 Å |
| b | 10.967 ± 0.0012 Å |
| c | 16.3177 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1830.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7237126.cif |
| 237434 | 2019-11-24 | cif/ Adding structures of 7237120, 7237121, 7237122, 7237123, 7237124, 7237125, 7237126, 7237127, 7237128, 7237129, 7237130, 7237131, 7237132 via cif-deposit CGI script. |
7237126.cif |
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Users of the data should acknowledge the original authors of the
structural data.