Information card for entry 4338808

Structure parameters

• Formula: C37 H59 N3 Ni S
• Calculated formula: C37 H59 N3 Ni S
• SMILES: [Ni]12(SCC[NH2]1)[N](=C(C2C(=N\c1c(C(C)C)cccc1C(C)C)/C(C)(C)C)C(C)(C)C)c1c(C(C)C)cccc1C(C)C
• 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: 10.4799 ± 0.0004 Å
• b: 14.9728 ± 0.0005 Å
• c: 11.5528 ± 0.0004 Å
• α: 90°
• β: 107.423 ± 0.003°
• γ: 90°
• Cell volume: 1729.62 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No