Information card for entry 1573884

Structure parameters

• Formula: C44 H66 N6 Ni O S2
• Calculated formula: C44 H66 N6 Ni O S2
• SMILES: [Ni]1(SC(S1)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C)(=C1N(C(C)C)C=CN1C(C)C)=C1N(C=CN1C(C)C)C(C)C.O(CC)CC
• 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: 12.6464 ± 0.0002 Å
• b: 14.4357 ± 0.0002 Å
• c: 24.9817 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4560.65 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0351
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No