Information card for entry 1573882

Structure parameters

• Formula: C39 H63 N5 Ni S2
• Calculated formula: C39 H63 N5 Ni S2
• SMILES: [Ni]1(SC(=C2N(c3c(cccc3C(C)C)C(C)C)C(CC2(C)C)(C)C)S1)(=C1N(C(C)C)C=CN1C(C)C)=C1N(C=CN1C(C)C)C(C)C
• 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: 14.4786 ± 0.0001 Å
• b: 13.8664 ± 0.0001 Å
• c: 19.8298 ± 0.0001 Å
• α: 90°
• β: 94.856 ± 0.001°
• γ: 90°
• Cell volume: 3966.86 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No