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Information card for entry 2240622
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| Coordinates | 2240622.cif |
|---|---|
| Structure factors | 2240622.hkl |
| Original paper (by DOI) | HTML |
| Common name | <i>tert</i>-butyldiphenylphosphine oxide |
|---|---|
| Chemical name | <i>tert</i>-Butyldiphenylphosphine oxide |
| Formula | C16 H19 O P |
| Calculated formula | C16 H19 O P |
| SMILES | P(=O)(c1ccccc1)(c1ccccc1)C(C)(C)C |
| Title of publication | Crystal structure of <i>tert</i>-butyldiphenylphosphine oxide |
| Authors of publication | Agbeworvi, George; Assefa, Zerihun; Sykora, Richard E.; Taylor, Jared D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o400 |
| a | 6.3432 ± 0.0006 Å |
| b | 9.5219 ± 0.0009 Å |
| c | 12.4556 ± 0.0015 Å |
| α | 90° |
| β | 101.665 ± 0.01° |
| γ | 90° |
| Cell volume | 736.77 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.0789 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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 |
2240622.cif 2240622.hkl |
| 136414 | 2015-05-13 | cif/ hkl/ Adding structures of 2240622 via cif-deposit CGI script. |
2240622.cif 2240622.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.