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Information card for entry 7208555
Preview
| Coordinates | 7208555.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | methyldiphenylphosphine oxide |
|---|---|
| Chemical name | methyldiphenylphosphine oxide: 1,4-dibromotetrafluorobenzene 2/1 |
| Formula | C32 H26 Br2 F4 O2 P2 |
| Calculated formula | C32 H26 Br2 F4 O2 P2 |
| SMILES | c1(c(c(F)c(c(c1F)F)Br)F)Br.c1(ccccc1)P(=O)(c1ccccc1)C.CP(=O)(c1ccccc1)c1ccccc1 |
| Title of publication | Switching between halogen- and hydrogen-bonding in stoichiometric variations of a cocrystal of a phosphine oxide |
| Authors of publication | Oh, Se Ye; Nickels, Christopher W.; Garcia, Felipe; Jones, William; Friščić, Tomislav |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 19 |
| Pages of publication | 6110 |
| a | 5.7074 ± 0.0001 Å |
| b | 16.4007 ± 0.0002 Å |
| c | 31.869 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2983.11 ± 0.08 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0718 |
| Weighted residual factors for all reflections included in the refinement | 0.0754 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208555.cif |
| 180416 | 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 7/20/85. |
7208555.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208555.cif |
| 66488 | 2012-09-11 | cif/ Adding structures of 7208553, 7208554, 7208555, 7208556, 7208557 via cif-deposit CGI script. |
7208555.cif |
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Users of the data should acknowledge the original authors of the
structural data.