Information card for entry 7133964

Structure parameters

• Formula: C52 H84 K N2 O12 S2
• Calculated formula: C52 H84 K N2 O12 S2
• Title of publication: Radical anions of 1,1-azoliumdithiocarboxylates.
• Authors of publication: Luff, M. S.; Oppel, K.; Krummenacher, I.; Braunschweig, H.; Radius, U.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 97
• Pages of publication: 14447 - 14450
• a: 12.4442 ± 0.0003 Å
• b: 12.7336 ± 0.0004 Å
• c: 18.2742 ± 0.0006 Å
• α: 89.06 ± 0.002°
• β: 78.915 ± 0.002°
• γ: 80.742 ± 0.002°
• Cell volume: 2804.36 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No