Information card for entry 7133961

Structure parameters

• Formula: C38 H54 K N4 O6 S2
• Calculated formula: C38 H54 K N4 O6 S2
• Title of publication: Radical anions of 1,1-azoliumdithiocarboxylates
• Authors of publication: Luff, Martin Simon; Oppel, Kai; Krummenacher, Ivo; Braunschweig, Holger; Radius, Udo
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 8.9541 ± 0.0001 Å
• b: 15.7437 ± 0.0003 Å
• c: 28.9534 ± 0.0005 Å
• α: 90°
• β: 96.571 ± 0.002°
• γ: 90°
• Cell volume: 4054.77 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1994
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No