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CIF Information Card
Information card for 7205713
7205712 << 7205713 >> 7205714Preview
|
Coordinates |
7205713.cif |
Structure parameters
| 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 |
| Hermann-Mauguin symmetry space group | P 1 21/c 1 |
| Hall symmetry space group | -P 2ybc |
| Residual factor for all reflections | 0.0694 |
| Residual factor for observed reflections | 0.0381 |
| Weighted residual factors for the observed reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0801 |
| Goodness-of-fit parameter for observed reflections | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |