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Information card for entry 1505528
Preview
| Coordinates | 1505528.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2,3-dihydro-1H-[1,2,3]triazole-4-SF5 |
|---|---|
| Formula | C2 H2 F5 N3 S |
| Calculated formula | C2 H2 F5 N3 S |
| SMILES | S(F)(F)(F)(F)(F)c1c[nH]nn1 |
| Title of publication | Synthesis of pentafluorosulfanylpyrazole and pentafluorosulfanyl-1,2,3-triazole and their derivatives as energetic materials by click chemistry. |
| Authors of publication | Ye, Chengfeng; Gard, Gary L.; Winter, Rolf W.; Syvret, Robert G.; Twamley, Brendan; Shreeve, Jean'ne M. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 3841 - 3844 |
| a | 10.5484 ± 0.0005 Å |
| b | 6.0792 ± 0.0003 Å |
| c | 10.0794 ± 0.0005 Å |
| α | 90° |
| β | 113.311 ± 0.001° |
| γ | 90° |
| Cell volume | 593.59 ± 0.05 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0273 |
| Residual factor for significantly intense reflections | 0.0269 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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 |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505528.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505528.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1505528.cif |
| 45699 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505527, 1505528 via cif-deposit CGI script. |
1505528.cif |
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Users of the data should acknowledge the original authors of the
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