Information card for entry 4338809

Structure parameters

• Formula: C78 H126 K2 N4 Ni2 O S2
• Calculated formula: C78 H126 K2 N4 Ni2 O S2
• SMILES: C(C)S[Ni]1N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C.C(C)S[Ni]1N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C.[K+].[K][O](CC)CC
• Title of publication: Three-Coordinate Nickel(II) and Nickel(I) Thiolate Complexes Based on the β-Diketiminate Ligand System.
• Authors of publication: Horn, Bettina; Limberg, Christian; Herwig, Christian; Braun, Beatrice
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 6867 - 6874
• a: 26.4765 ± 0.0015 Å
• b: 17.9487 ± 0.001 Å
• c: 16.7544 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7962 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No