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Information card for entry 2238527
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| Coordinates | 2238527.cif |
|---|---|
| Structure factors | 2238527.hkl |
| Original IUCr paper | HTML |
| Chemical name | {[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-κ^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)potassium |
|---|---|
| Formula | C21 H35 K N2 O6 S2 |
| Calculated formula | C21 H35 K N2 O6 S2 |
| SMILES | [K]123456(SC(=[S]1)N(Cc1ccncc1)CC)[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC1 |
| Title of publication | {[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-κ^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)potassium |
| Authors of publication | Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | m479 - m480 |
| a | 17.077 ± 0.003 Å |
| b | 17.816 ± 0.003 Å |
| c | 8.5107 ± 0.0017 Å |
| α | 90° |
| β | 96.01 ± 0.003° |
| γ | 90° |
| Cell volume | 2575.1 ± 0.8 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238527.cif 2238527.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. |
2238527.cif 2238527.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238527.cif 2238527.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238527.cif 2238527.hkl |
| 88666 | 2013-10-02 | cif/ Adding structures of 2238527 via cif-deposit CGI script. |
2238527.cif |
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