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Information card for entry 8101698
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| Coordinates | 8101698.cif |
|---|
| Chemical name | bis[potassium(18-crown-6)] hexathiodiphosphate(V) acetonitrile disolvate |
|---|---|
| Formula | C28 H54 K2 N2 O12 P2 S6 |
| Calculated formula | C28 H54 K2 N2 O12 P2 S6 |
| SMILES | [K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.S=P1([S-])SP(=S)([S-])S1.C(#N)C.C(#N)C |
| Title of publication | Crystal structure of bis[(18-crown-6)potassium] hexathiodiphosphate(V) acetonitrile disolvate, [K(C~12~H~24~O~6~)]~2~(P~2~S~6~) · 2CH~3~CN |
| Authors of publication | Gjikaj, M.; Adam, A.; Duewel, M.; Brockner, W. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 67 - 68 |
| a | 8.3073 ± 0.0008 Å |
| b | 17.07 ± 0.002 Å |
| c | 16.176 ± 0.002 Å |
| α | 90° |
| β | 95.566 ± 0.008° |
| γ | 90° |
| Cell volume | 2283 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0779 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187017 (current) | 2016-10-07 | Fixing some Z values and formulae in K compounds. |
8101698.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101698.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101698.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101698.cif |
| 12437 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101698 via cif-deposit CGI script. |
8101698.cif |
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