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Information card for entry 2237892
Preview
| Coordinates | 2237892.cif |
|---|---|
| Structure factors | 2237892.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraphenylphosphonium iodide‒1,3,5-trifluoro-2,4,6-triiodobenzene‒methanol (3/4/1) |
|---|---|
| Formula | C97 H64 F12 I15 O P3 |
| Calculated formula | C97 H64 F12 I15 O P3 |
| SMILES | [I-].[I-].[I-].Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.OC |
| Title of publication | Tetraphenylphosphonium iodide‒1,3,5-trifluoro-2,4,6-triiodobenzene‒methanol (3/4/1) |
| Authors of publication | Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o865 - o866 |
| a | 17.233 ± 0.003 Å |
| b | 22.001 ± 0.004 Å |
| c | 28.26 ± 0.005 Å |
| α | 90° |
| β | 92.49 ± 0.02° |
| γ | 90° |
| Cell volume | 10704 ± 3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (current) | 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 2/23/78. |
2237892.cif 2237892.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. |
2237892.cif 2237892.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237892.cif 2237892.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237892.cif 2237892.hkl |
| 86573 | 2013-07-11 | cif/ Adding structures of 2237892 via cif-deposit CGI script. |
2237892.cif |
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Users of the data should acknowledge the original authors of the
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