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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 |
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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 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
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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