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Information card for entry 2239313
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| Coordinates | 2239313.cif |
|---|---|
| Structure factors | 2239313.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (5-Fluoro-4'-methylbiphenyl-3-yl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate |
|---|---|
| Formula | C23 H21 F4 I O3 S |
| Calculated formula | C23 H21 F4 I O3 S |
| SMILES | O=S(=O)(C(F)(F)F)[O-].c1(cc(c(c(c1)C)[I+]c1c(cc(cc1)F)c1ccc(C)cc1)C)C |
| Title of publication | (5-Fluoro-4'-methylbiphenyl-3-yl)(2,4,6-trimethylphenyl)iodonium trifluoromethanesulfonate |
| Authors of publication | Shao, Ying; Liu, Xiao-Long; Wu, Zhu-Hong; Xia, Yong-An |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o522 |
| a | 9.8987 ± 0.0008 Å |
| b | 24.374 ± 0.002 Å |
| c | 10.0794 ± 0.0009 Å |
| α | 90° |
| β | 105.82 ± 0.002° |
| γ | 90° |
| Cell volume | 2339.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0586 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1048 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239313.cif 2239313.hkl |
| 181312 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/93. |
2239313.cif 2239313.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239313.cif 2239313.hkl |
| 109383 | 2014-04-11 | cif/ hkl/ Adding structures of 2239313 via cif-deposit CGI script. |
2239313.cif 2239313.hkl |
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