Information card for entry 1573881

Structure parameters

• Formula: C64 H88 N4 Ni O2 S4
• Calculated formula: C64 H88 N4 Ni O2 S4
• SMILES: C1(=C2S[Ni]3(S2)SC(=C2N(c4c(cccc4C(C)C)C(C)C)C=CN2c2c(C(C)C)cccc2C(C)C)S3)N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.C1COCC1.C1CCCO1
• 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: 10.3602 ± 0.0001 Å
• b: 22.0224 ± 0.0002 Å
• c: 13.6369 ± 0.0001 Å
• α: 90°
• β: 91.721 ± 0.001°
• γ: 90°
• Cell volume: 3109.94 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No