Information card for entry 7133960

Structure parameters

• Formula: C21 H31 N S2
• Calculated formula: C21 H31 N 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: 8.0364 ± 0.0002 Å
• b: 14.9846 ± 0.0004 Å
• c: 8.9999 ± 0.0003 Å
• α: 90°
• β: 113.047 ± 0.003°
• γ: 90°
• Cell volume: 997.28 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0337
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No