Information card for entry 1573886

Structure parameters

• Formula: C52 H74 N6 Ni S2
• Calculated formula: C52 H74 N6 Ni S2
• SMILES: [Ni]1(SC(S1)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)(=C1N(C(C)C)C=CN1C(C)C)=C1N(C(C)C)C=CN1C(C)C.c1ccccc1
• 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: 12.2463 ± 0.0002 Å
• b: 13.0402 ± 0.0002 Å
• c: 18.3208 ± 0.0003 Å
• α: 84.384 ± 0.001°
• β: 76.105 ± 0.001°
• γ: 64.184 ± 0.001°
• Cell volume: 2556.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No