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Information card for entry 7205582
Preview
| Coordinates | 7205582.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ? 1,1'-(2,2-bis((4-(trifluoromethyl)-1H-1,2,3-triazol-1-yl)methyl) propane-1,3-diyl)bis(4-(trifluoromethyl)-1H-1,2,3-triazole)? |
|---|---|
| Formula | C17 H12 F12 N12 |
| Calculated formula | C17 H12 F12 N12 |
| SMILES | C(Cn1cc(C(F)(F)F)nn1)(Cn1cc(C(F)(F)F)nn1)(Cn1cc(C(F)(F)F)nn1)Cn1cc(C(F)(F)F)nn1 |
| Title of publication | Trifluoromethyl- or pentafluorosulfanyl-substituted poly-1,2,3-triazole compounds as dense stable energetic materials |
| Authors of publication | Garg, Sonali; Shreeve, Jean'ne M. |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2011 |
| Journal volume | 21 |
| Journal issue | 13 |
| Pages of publication | 4787 |
| a | 11.8876 ± 0.0011 Å |
| b | 11.8876 ± 0.0011 Å |
| c | 8.2416 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1164.7 ± 0.2 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 82 |
| Hermann-Mauguin space group symbol | I -4 |
| Hall space group symbol | I -4 |
| Residual factor for all reflections | 0.0608 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1553 |
| Weighted residual factors for all reflections included in the refinement | 0.1554 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205582.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205582.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205582.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205582.cif |
| 20966 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205581, 7205582 via cif-deposit CGI script. |
7205582.cif |
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