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Information card for entry 7018194
Preview
| Coordinates | 7018194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H22 N3 O2 P S2 |
|---|---|
| Calculated formula | C13 H22 N3 O2 P S2 |
| SMILES | P(=S)(OC(C)C)(OC(C)C)NC(=S)NCc1ncccc1 |
| Title of publication | N-(Diisopropylthiophosphoryl)-N'-(R)-thioureas: synthesis, characterization, crystal structures and competitive bulk liquid membrane transport of some metal ions. |
| Authors of publication | Babashkina, Maria G.; Safin, Damir A.; Bolte, Michael; Garcia, Yann |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 11 |
| Pages of publication | 3223 - 3232 |
| a | 7.6949 ± 0.0008 Å |
| b | 17.153 ± 0.002 Å |
| c | 13.2985 ± 0.0013 Å |
| α | 90° |
| β | 90.175 ± 0.01° |
| γ | 90° |
| Cell volume | 1755.3 ± 0.3 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179885 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/81. |
7018194.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7018194.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018194.cif |
| 37682 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018193, 7018194, 7018195, 7018196, 7018197, 7018198 via cif-deposit CGI script. |
7018194.cif |
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