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Information card for entry 2241449
Preview
| Coordinates | 2241449.cif |
|---|---|
| Structure factors | 2241449.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>n</i>-Butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium chloride monohydrate |
|---|---|
| Formula | C26 H34 Cl O4 P |
| Calculated formula | C26 H34 Cl O4 P |
| SMILES | [Cl-].[PH+](CCCC)(c1ccccc1OC)c1c(C)cccc1c1c(OC)cccc1OC.O |
| Title of publication | Crystal structure of (<i>n</i>-butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium chloride monohydrate |
| Authors of publication | Feng, Ge; Filatov, Alexander S.; Jordan, Richard F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 174 - 177 |
| a | 9.692 ± 0.0006 Å |
| b | 10.279 ± 0.0006 Å |
| c | 12.4154 ± 0.0008 Å |
| α | 96.836 ± 0.002° |
| β | 98.481 ± 0.002° |
| γ | 94.188 ± 0.002° |
| Cell volume | 1209.47 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241449.cif 2241449.hkl |
| 181915 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241449.cif 2241449.hkl |
| 174433 | 2016-01-14 | cif/ hkl/ Adding structures of 2241449 via cif-deposit CGI script. |
2241449.cif 2241449.hkl |
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Users of the data should acknowledge the original authors of the
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