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Information card for entry 2240623
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| Coordinates | 2240623.cif |
|---|---|
| Structure factors | 2240623.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Chlorophenyl)-2-(diphenylphosphoryl)ethan-1-one |
|---|---|
| Formula | C20 H16 Cl O2 P |
| Calculated formula | C20 H16 Cl O2 P |
| SMILES | Clc1ccc(C(=O)CP(=O)(c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Crystal structures of 1-(4-chlorophenyl)-2-(diphenylphosphoryl)ethan-1-one and 1-(diphenylphosphoryl)-3,3-dimethylbutan-2-one |
| Authors of publication | Leach, Erin G.; Kulesza, Alyssa A.; Staples, Richard J.; Biros, Shannon M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 523 - 527 |
| a | 11.738 ± 0.0002 Å |
| b | 14.4453 ± 0.0003 Å |
| c | 19.9515 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3382.96 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 172.99 K |
| Number of distinct elements | 5 |
| 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0894 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240623.cif 2240623.hkl |
| 136415 | 2015-05-13 | cif/ hkl/ Adding structures of 2240623, 2240624 via cif-deposit CGI script. |
2240623.cif 2240623.hkl |
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Users of the data should acknowledge the original authors of the
structural data.