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Information card for entry 7205713
Preview
| Coordinates | 7205713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | triphenylphosphine oxide:1,4-diiodotetrafluorobenzene 1:1 |
|---|---|
| Chemical name | triphenylphosphine oxide:1,4-diiodotetrafluorobenzene 1:1 |
| Formula | C24 H15 F4 I2 O P |
| Calculated formula | C24 H15 F4 I2 O P |
| Title of publication | Experimental and database studies of three-centered halogen bonds with bifurcated acceptors present in molecular crystals, cocrystals and salts |
| Authors of publication | Cinčić, Dominik; Friščić, Tomislav; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3224 |
| a | 15.8642 ± 0.0002 Å |
| b | 8.3329 ± 0.0001 Å |
| c | 18.4437 ± 0.0003 Å |
| α | 90° |
| β | 106.542 ± 0.001° |
| γ | 90° |
| Cell volume | 2337.25 ± 0.06 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180388 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/57. |
7205713.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205713.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205713.cif |
| 20995 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205710, 7205711, 7205712, 7205713 via cif-deposit CGI script. |
7205713.cif |
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Users of the data should acknowledge the original authors of the
structural data.