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Information card for entry 2229254
Preview
| Coordinates | 2229254.cif |
|---|---|
| Structure factors | 2229254.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Methoxyphenyl)-4<i>H</i>-1,3,2-benzoxathiaphosphinine 2-sulfide |
|---|---|
| Formula | C14 H13 O2 P S2 |
| Calculated formula | C14 H13 O2 P S2 |
| SMILES | O1P(SCc2c1cccc2)(=S)c1ccc(cc1)OC |
| Title of publication | 2-(4-Methoxyphenyl)-4<i>H</i>-1,3,2-benzoxathiaphosphinine 2-sulfide |
| Authors of publication | Osyanin, Vitaly A.; Ivleva, Elena A.; Rybakov, Victor B.; Klimochkin, Yurij N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o388 - o389 |
| a | 10.0548 ± 0.0005 Å |
| b | 10.0804 ± 0.0005 Å |
| c | 14.8913 ± 0.0007 Å |
| α | 94.322 ± 0.004° |
| β | 91.121 ± 0.004° |
| γ | 111.675 ± 0.004° |
| Cell volume | 1396.79 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181213 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/92. |
2229254.cif 2229254.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229254.cif 2229254.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229254.cif 2229254.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. | 2229254.cif 2229254.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229254.cif 2229254.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229254.cif 2229254.hkl |
| 12346 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229254 via cif-deposit CGI script. |
2229254.cif |
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Users of the data should acknowledge the original authors of the
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