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Information card for entry 7026831
Preview
| Coordinates | 7026831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H13 F5 I P |
|---|---|
| Calculated formula | C15 H13 F5 I P |
| SMILES | [I-].[P+](c1ccccc1)(Cc1c(F)c(F)c(F)c(F)c1F)(C)C |
| Title of publication | CH-anion versus anion-π interactions in the crystal and in solution of pentafluorobenzyl phosphonium salts. |
| Authors of publication | Müller, Michael; Albrecht, Markus; Sackmann, Johannes; Hoffmann, Andreas; Dierkes, Fiete; Valkonen, Arto; Rissanen, Kari |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2010 |
| Journal volume | 39 |
| Journal issue | 47 |
| Pages of publication | 11329 - 11334 |
| a | 12.6682 ± 0.0003 Å |
| b | 18.0617 ± 0.0004 Å |
| c | 14.374 ± 0.0003 Å |
| α | 90° |
| β | 90.972 ± 0.002° |
| γ | 90° |
| Cell volume | 3288.43 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0635 |
| Weighted residual factors for all reflections included in the refinement | 0.067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7026831.cif |
| 179974 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/68. |
7026831.cif |
| 93614 | 2014-01-13 | cif/ Adding structures of 7026830, 7026831, 7026832 via cif-deposit CGI script. |
7026831.cif |
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Users of the data should acknowledge the original authors of the
structural data.