Information card for entry 1573885

Structure parameters

• Formula: C62 H66 N4 Ni S4
• Calculated formula: C62 H66 N4 Ni S4
• SMILES: C1(=C2S[Ni]3(S2)SC(=C2N(c4c(cc(cc4C)C)C)C=CN2c2c(cc(cc2C)C)C)S3)N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C.c1ccccc1.c1ccccc1.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: 16.3996 ± 0.0001 Å
• b: 12.5018 ± 0.0001 Å
• c: 14.1711 ± 0.0001 Å
• α: 90°
• β: 101.833 ± 0.001°
• γ: 90°
• Cell volume: 2843.68 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0295
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No