Information card for entry 7104927

Structure parameters

• Formula: C12 H8 F6 N O4 S2 Sb
• Calculated formula: C12 H8 F6 N O4 S2 Sb
• SMILES: S1N=[S+]c2c1c(ccc2O)O.C1(=O)C=CC(=O)C=C1.[Sb](F)(F)(F)([F-])(F)F
• Title of publication: The preparation of the MF6- (M = As, Sb) salts of 1,4-benzoquinodal bridged bis-1,3,2-dithiazolylium utilizing the cycloaddition and oxidative dehydrogenation chemistry of SNSMF6 and observation of a hybrid semiquinoidal-thiazyl radical-cation by EPR.
• Authors of publication: Decken, Andreas; Mailman, Aaron; Passmore, Jack
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 6077 - 6079
• a: 9.0959 ± 0.0005 Å
• b: 12.9028 ± 0.0007 Å
• c: 14.3415 ± 0.0008 Å
• α: 90°
• β: 93.5 ± 0.001°
• γ: 90°
• Cell volume: 1680.02 ± 0.16 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0221
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No