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Information card for entry 7018198
Preview
| Coordinates | 7018198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H20 N3 O2 P S2 |
|---|---|
| Calculated formula | C12 H20 N3 O2 P S2 |
| SMILES | P(=S)(OC(C)C)(OC(C)C)NC(=S)Nc1ncccc1 |
| 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 | 14.3388 ± 0.0007 Å |
| b | 6.9545 ± 0.0004 Å |
| c | 33.6884 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3359.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
7018198.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' |
7018198.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018198.cif |
| 37682 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018193, 7018194, 7018195, 7018196, 7018197, 7018198 via cif-deposit CGI script. |
7018198.cif |
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