Information card for entry 2240808

Structure parameters

• 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 ų
• 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