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Information card for entry 2019883
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| Coordinates | 2019883.cif |
|---|---|
| Structure factors | 2019883.hkl |
| Original IUCr paper | HTML |
| Common name | Trioctylphosphine oxide |
|---|---|
| Chemical name | Trioctylphosphine oxide |
| Formula | C24 H51 O P |
| Calculated formula | C24 H51 O P |
| SMILES | P(=O)(CCCCCCCC)(CCCCCCCC)CCCCCCCC |
| Title of publication | Structure determination and modeling of monoclinic trioctylphosphine oxide |
| Authors of publication | Doan-Nguyen, Vicky V. T.; Carroll, Patrick J.; Murray, Christopher B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 15.0889 ± 0.0004 Å |
| b | 5.2252 ± 0.0001 Å |
| c | 33.5535 ± 0.0009 Å |
| α | 90° |
| β | 99.449 ± 0.001° |
| γ | 90° |
| Cell volume | 2609.55 ± 0.11 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0477 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1026 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181868 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019883.cif 2019883.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019883.cif 2019883.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019883.cif 2019883.hkl |
| 132253 | 2015-02-22 | cif/ hkl/ Adding structures of 2019883 via cif-deposit CGI script. |
2019883.cif 2019883.hkl |
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Users of the data should acknowledge the original authors of the
structural data.