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Information card for entry 2230194
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| Coordinates | 2230194.cif |
|---|---|
| Structure factors | 2230194.hkl |
| Original IUCr paper | HTML |
| Chemical name | Triethylammonium (<i>S</i>)-(-)-<i>O</i>-[1-(2-naphthyl)ethyl] (4-methoxyphenyl)dithiophosphonate |
|---|---|
| Formula | C25 H34 N O2 P S2 |
| Calculated formula | C25 H34 N O2 P S2 |
| SMILES | S=P([S-])(O[C@@H](C)c1ccc2ccccc2c1)c1ccc(OC)cc1.[NH+](CC)(CC)CC |
| Title of publication | Triethylammonium (<i>S</i>)-({-})-<i>O</i>-[1-(2-naphthyl)ethyl] (4-methoxyphenyl)dithiophosphonate |
| Authors of publication | Solak, Samet; Karakuş, Mehmet; Tercan, Barış; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1260 - o1261 |
| a | 9.3782 ± 0.0003 Å |
| b | 12.3467 ± 0.0005 Å |
| c | 21.9651 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2543.34 ± 0.16 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181223 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/01. |
2230194.cif 2230194.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230194.cif 2230194.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230194.cif 2230194.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230194.cif 2230194.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230194.cif 2230194.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230194.cif 2230194.hkl |
| 20274 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230194 via cif-deposit CGI script. |
2230194.cif |
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Users of the data should acknowledge the original authors of the
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