Information card for entry 2005324

Structure parameters

• Chemical name: 3,5-(o-tolyl)-1,2-dithia-4-azolylium hexafluoroarsenate(V)
• Formula: C16 H14 As F6 N S2
• Calculated formula: C16 H14 As F6 N S2
• SMILES: n1c(s[s+]c1c1ccccc1C)c1ccccc1C.[As](F)(F)(F)(F)(F)[F-]
• Title of publication: The AsF~6~^{-^} Salt of a 1,2-Dithia-4-azolylium Cation with Sterically Demanding Substituents
• Authors of publication: Clegg, W.; Elsegood, M. R. J.; Banister, A. J.; Hibbert, T. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2148 - 2150
• a: 18.13 ± 0.006 Å
• b: 12.194 ± 0.004 Å
• c: 8.461 ± 0.003 Å
• α: 90°
• β: 108.82 ± 0.03°
• γ: 90°
• Cell volume: 1770.5 ± 1.1 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 1.091
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No