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Information card for entry 4029899
Preview
| Coordinates | 4029899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-2-(Pentafluorosulfanyl)but-2-enedioic acid |
|---|---|
| Formula | C4 H3 F5 O4 S |
| Calculated formula | C4 H3 F5 O4 S |
| Title of publication | Synthesis of Aliphatic Sulfur Pentafluorides by Oxidation of SF5-Containing Anisole, Phenols, and Anilines. |
| Authors of publication | Vida, Norbert; Pastýříková, Tereza; Klepetářová, Blanka; Beier, Petr |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 18 |
| Pages of publication | 8906 - 8911 |
| a | 5.31813 ± 0.00016 Å |
| b | 12.3831 ± 0.0004 Å |
| c | 12.7743 ± 0.0004 Å |
| α | 108.423 ± 0.003° |
| β | 94.901 ± 0.002° |
| γ | 95.386 ± 0.002° |
| Cell volume | 788.69 ± 0.05 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for all reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.0535 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0993 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029899.cif |
| 134301 | 2015-03-24 | cif/4/02/ (antanas@echidna.ibt.lt) Splitting '_atom_site_refinement_flags_posn' into two tags -- '_atom_site_refinement_flags_posn' and '_atom_site_refinement_flags_adp' for CIF 4029899. |
4029899.cif |
| 124799 | 2014-10-06 | cif/ Updating files of 4029899 Original log message: Adding full bibliography for 4029899.cif. |
4029899.cif |
| 122577 | 2014-08-28 | cif/ Adding structures of 4029899 via cif-deposit CGI script. |
4029899.cif |
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Users of the data should acknowledge the original authors of the
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