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Information card for entry 2240808
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| Coordinates | 2240808.cif |
|---|---|
| Structure factors | 2240808.hkl |
| Original IUCr paper | HTML |
| Common name | Tetramethyltetrathiafulvalenium (1<i>S</i>)-camphor-10-sulfonate dihydrate |
|---|---|
| Chemical name | Tetramethyltetrathiafulvalenium (<i>S</i>)-(7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptan-1-yl)methanesulfonate dihydrate |
| Formula | C20 H31 O6 S5 |
| Calculated formula | C20 H31 O6 S5 |
| SMILES | C1(SC(=C(C)S1)C)=C1SC(=C(C)S1)C.C([C@]12CC[C@H](CC1=O)C2(C)C)S(=O)(=O)[O-].O.O |
| Title of publication | Crystal structure of tetramethyltetrathiafulvalenium (1<i>S</i>)-camphor-10-sulfonate dihydrate |
| Authors of publication | Sommer, Mathieu; Allain, Magali; Mézière, Cécile; Pop, Flavia; Giffard, Michel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 748 - 751 |
| a | 7.1612 ± 0.0006 Å |
| b | 12.537 ± 0.002 Å |
| c | 26.906 ± 0.004 Å |
| α | 90° |
| β | 91.331 ± 0.008° |
| γ | 90° |
| Cell volume | 2415 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240808.cif 2240808.hkl |
| 176428 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
2240808.cif 2240808.hkl |
| 138439 | 2015-06-06 | cif/ hkl/ Adding structures of 2240808 via cif-deposit CGI script. |
2240808.cif 2240808.hkl |
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Users of the data should acknowledge the original authors of the
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