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Information card for entry 1505527
Preview
| Coordinates | 1505527.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 4-SF5-pyrazole |
|---|---|
| Formula | C3 H3 F5 N2 S |
| Calculated formula | C3 H3 F5 N2 S |
| SMILES | c1c(c[nH]n1)S(F)(F)(F)(F)F |
| 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 | 18.2817 ± 0.0003 Å |
| b | 18.2817 ± 0.0003 Å |
| c | 5.1851 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1500.79 ± 0.07 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0529 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
1505527.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. |
1505527.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1505527.cif |
| 45699 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505527, 1505528 via cif-deposit CGI script. |
1505527.cif |
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Users of the data should acknowledge the original authors of the
structural data.