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Information card for entry 2237661
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| Coordinates | 2237661.cif |
|---|---|
| Structure factors | 2237661.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane |
|---|---|
| Formula | C29 H8 F16 I4 O4 |
| Calculated formula | C29 H8 F16 I4 O4 |
| SMILES | Fc1c(OCC(COc2c(F)c(F)c(c(c2F)F)I)(COc2c(F)c(F)c(c(c2F)F)I)COc2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)F |
| Title of publication | 1,3-Bis(2,3,5,6-tetrafluoro-4-iodophenoxy)-2,2-bis[(2,3,5,6-tetrafluoro-4-iodophenoxy)methyl]propane |
| Authors of publication | Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Ursini, Maurizio |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o579 - o580 |
| a | 7.9716 ± 0.0009 Å |
| b | 20.665 ± 0.003 Å |
| c | 20.194 ± 0.004 Å |
| α | 90° |
| β | 92.745 ± 0.012° |
| γ | 90° |
| Cell volume | 3322.8 ± 0.9 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237661.cif 2237661.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. |
2237661.cif 2237661.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. |
2237661.cif 2237661.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237661.cif 2237661.hkl |
| 85407 | 2013-05-07 | cif/ Adding structures of 2237661 via cif-deposit CGI script. |
2237661.cif |
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Users of the data should acknowledge the original authors of the
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