Information card for entry 1573888

Structure parameters

• Formula: C68 H96 K N4 Ni O3 S4
• Calculated formula: C68 H96 K N4 Ni O3 S4
• Title of publication: Azolium-2-dithiocarboxylates as redox active ligands in nickel chemistry.
• Authors of publication: Luff, Martin S.; Filipovic, Tin M.; Corsei, Celine S.; Oppel, Kai; Krummenacher, Ivo; Bertermann, Rüdiger; Finze, Maik; Braunschweig, Holger; Radius, Udo
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5142 - 5154
• a: 12.2516 ± 0.0001 Å
• b: 19.8503 ± 0.0001 Å
• c: 27.2496 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6627.05 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No