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Information card for entry 2019493
Preview
| Coordinates | 2019493.cif |
|---|---|
| Structure factors | 2019493.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[(Diphenylphosphinothioyl)oxy]-<i>N</i>-methylpropan-1-aminium diphenylphosphanylthioate |
|---|---|
| Formula | C28 H31 N O2 P2 S2 |
| Calculated formula | C28 H31 N O2 P2 S2 |
| SMILES | c1(ccccc1)P([O-])(c1ccccc1)=S.c1(ccccc1)P(c1ccccc1)(OCCC[NH2+]C)=S |
| Title of publication | 3-[(Diphenylphosphinothioyl)oxy]-<i>N</i>-methylpropan-1-aminium diphenylphosphanylthioate |
| Authors of publication | Karaman, Merve; İrişli, Sevil; Büyükgüngör, Orhan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 320 - 322 |
| a | 8.6999 ± 0.0004 Å |
| b | 13.1458 ± 0.0006 Å |
| c | 13.6405 ± 0.0005 Å |
| α | 86.201 ± 0.003° |
| β | 72.482 ± 0.003° |
| γ | 74.886 ± 0.003° |
| Cell volume | 1436.09 ± 0.11 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019493.cif 2019493.hkl |
| 181864 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019493.cif 2019493.hkl |
| 180862 | 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 2/01/94. |
2019493.cif 2019493.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. |
2019493.cif 2019493.hkl |
| 110643 | 2014-04-19 | cif/ hkl/ Adding structures of 2019493 via cif-deposit CGI script. |
2019493.cif 2019493.hkl |
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Users of the data should acknowledge the original authors of the
structural data.