Information card for entry 1573879

Structure parameters

• Formula: C48 H68 N2 Ni S4
• Calculated formula: C48 H68 N2 Ni S4
• SMILES: c1(c(c(ccc1)C(C)C)N1C(=C2S[Ni]3(S2)SC(=C2C(CC(C)(C)N2c2c(C(C)C)cccc2C(C)C)(C)C)S3)C(CC1(C)C)(C)C)C(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: 8.8358 ± 0.0001 Å
• b: 9.0954 ± 0.0002 Å
• c: 14.2686 ± 0.0002 Å
• α: 94.49 ± 0.001°
• β: 97.731 ± 0.001°
• γ: 97.231 ± 0.001°
• Cell volume: 1121.94 ± 0.03 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: 0.0304
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No